#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004464
loop_
_publ_author_name
'Clark, Thomas E.'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Carborane inclusion chemistry for the uncommon calix[7,9]arenes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4855
_journal_page_last               4859
_journal_paper_doi               10.1039/b807511e
_journal_year                    2008
_chemical_formula_moiety         'C77 H98 O7, 3.75(C7 H8)'
_chemical_formula_sum            'C103.25 H128 O7'
_chemical_formula_weight         1481.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.586(9)
_cell_angle_beta                 90.174(11)
_cell_angle_gamma                108.796(12)
_cell_formula_units_Z            4
_cell_length_a                   16.946(3)
_cell_length_b                   18.816(2)
_cell_length_c                   30.047(3)
_cell_measurement_reflns_used    69434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.99
_cell_measurement_theta_min      2.49
_cell_volume                     9021(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            142954
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3214
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2040
_refine_ls_number_reflns         29877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1400P)²+8.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                22924
_reflns_number_total             29877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807511e.txt
_cod_data_source_block           Complex2
_cod_database_code               7004464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.39762(12) 0.69292(11) 0.25358(6) 0.0451(5) Uani 1 1 d . . .
H1A H 0.3558 0.7044 0.2462 0.068 Uiso 1 1 calc R . .
C11A C 0.40267(17) 0.63228(16) 0.22472(9) 0.0411(6) Uani 1 1 d . . .
C12A C 0.37388(16) 0.62292(16) 0.18011(9) 0.0413(6) Uani 1 1 d . . .
C13A C 0.37682(17) 0.55885(16) 0.15373(9) 0.0424(6) Uani 1 1 d . . .
H13A H 0.3556 0.5507 0.1237 0.051 Uiso 1 1 calc R . .
C14A C 0.40917(17) 0.50622(16) 0.16902(9) 0.0433(6) Uani 1 1 d . . .
C15A C 0.44099(18) 0.52083(17) 0.21299(10) 0.0445(6) Uani 1 1 d . . .
H15A H 0.4658 0.4871 0.2241 0.053 Uiso 1 1 calc R . .
C16A C 0.43785(17) 0.58306(16) 0.24129(9) 0.0419(6) Uani 1 1 d . . .
C10A C 0.4075(2) 0.43549(17) 0.13835(10) 0.0494(7) Uani 1 1 d . . .
C17A C 0.4531(3) 0.3892(2) 0.15987(12) 0.0655(9) Uani 1 1 d . . .
H17A H 0.4279 0.3747 0.1883 0.098 Uiso 1 1 calc R . .
H17B H 0.5120 0.4195 0.1654 0.098 Uiso 1 1 calc R . .
H17C H 0.4489 0.3438 0.1398 0.098 Uiso 1 1 calc R . .
C18A C 0.3160(2) 0.38701(19) 0.12879(11) 0.0585(8) Uani 1 1 d . . .
H18A H 0.2888 0.3748 0.1571 0.088 Uiso 1 1 calc R . .
H18B H 0.3133 0.3402 0.1105 0.088 Uiso 1 1 calc R . .
H18C H 0.2873 0.4150 0.1127 0.088 Uiso 1 1 calc R . .
C19A C 0.4482(2) 0.45717(19) 0.09364(11) 0.0586(8) Uani 1 1 d . . .
H19A H 0.4195 0.4870 0.0792 0.088 Uiso 1 1 calc R . .
H19B H 0.4438 0.4112 0.0740 0.088 Uiso 1 1 calc R . .
H19C H 0.5071 0.4870 0.0993 0.088 Uiso 1 1 calc R . .
C1A C 0.34384(17) 0.68091(16) 0.16028(9) 0.0420(6) Uani 1 1 d . . .
H1AA H 0.3702 0.7305 0.1777 0.050 Uiso 1 1 calc R . .
H1AB H 0.3632 0.6851 0.1293 0.050 Uiso 1 1 calc R . .
O2A O 0.25841(13) 0.71996(13) 0.23437(7) 0.0525(5) Uani 1 1 d . . .
H2A H 0.2366 0.7493 0.2484 0.079 Uiso 1 1 calc R . .
C21A C 0.20987(18) 0.68452(16) 0.19650(9) 0.0437(6) Uani 1 1 d . . .
C22A C 0.12433(18) 0.66943(16) 0.19541(9) 0.0443(6) Uani 1 1 d . . .
C23A C 0.07893(19) 0.63433(17) 0.15606(10) 0.0469(7) Uani 1 1 d . . .
H23A H 0.0202 0.6241 0.1551 0.056 Uiso 1 1 calc R . .
C24A C 0.11662(19) 0.61382(17) 0.11815(10) 0.0465(7) Uani 1 1 d . . .
C25A C 0.20269(18) 0.62944(16) 0.12099(9) 0.0437(6) Uani 1 1 d . . .
H25A H 0.2298 0.6157 0.0955 0.052 Uiso 1 1 calc R . .
C26A C 0.25038(18) 0.66410(16) 0.15927(9) 0.0419(6) Uani 1 1 d . . .
C20A C 0.0671(2) 0.5768(2) 0.07448(10) 0.0561(8) Uani 1 1 d . . .
C27A C -0.0253(3) 0.5502(3) 0.08008(14) 0.1034(18) Uani 1 1 d . . .
H27A H -0.0435 0.5934 0.0899 0.155 Uiso 1 1 calc R . .
H27B H -0.0392 0.5141 0.1026 0.155 Uiso 1 1 calc R . .
H27C H -0.0536 0.5256 0.0515 0.155 Uiso 1 1 calc R . .
C28A C 0.0940(3) 0.6292(3) 0.03835(14) 0.0977(16) Uani 1 1 d . . .
H28A H 0.0783 0.6745 0.0461 0.147 Uiso 1 1 calc R . .
H28B H 0.0665 0.6035 0.0098 0.147 Uiso 1 1 calc R . .
H28C H 0.1546 0.6436 0.0358 0.147 Uiso 1 1 calc R . .
C29A C 0.0888(3) 0.5033(3) 0.05947(15) 0.0881(13) Uani 1 1 d . . .
H29A H 0.0576 0.4786 0.0316 0.132 Uiso 1 1 calc R . .
H29B H 0.0735 0.4688 0.0828 0.132 Uiso 1 1 calc R . .
H29C H 0.1488 0.5164 0.0547 0.132 Uiso 1 1 calc R . .
C2A C 0.07893(19) 0.68950(18) 0.23584(10) 0.0481(7) Uani 1 1 d . . .
H2AA H 0.0223 0.6521 0.2352 0.058 Uiso 1 1 calc R . .
H2AB H 0.1088 0.6853 0.2633 0.058 Uiso 1 1 calc R . .
O3A O 0.20080(12) 0.81880(13) 0.28065(6) 0.0510(5) Uani 1 1 d . . .
H3A H 0.2046 0.8334 0.3081 0.076 Uiso 1 1 calc R . .
C31A C 0.13116(17) 0.82940(17) 0.26174(9) 0.0435(6) Uani 1 1 d . . .
C32A C 0.12190(18) 0.90073(18) 0.26665(9) 0.0450(7) Uani 1 1 d . . .
C33A C 0.05253(17) 0.90934(18) 0.24647(9) 0.0451(7) Uani 1 1 d . . .
H33A H 0.0456 0.9577 0.2497 0.054 Uiso 1 1 calc R . .
C34A C -0.00814(18) 0.84956(18) 0.22148(9) 0.0458(7) Uani 1 1 d . . .
C35A C 0.00306(18) 0.77942(18) 0.21846(9) 0.0454(7) Uani 1 1 d . . .
H35A H -0.0375 0.7378 0.2021 0.055 Uiso 1 1 calc R . .
C36A C 0.07127(18) 0.76768(17) 0.23843(9) 0.0447(7) Uani 1 1 d . . .
C30A C -0.08317(18) 0.86350(19) 0.19962(10) 0.0500(7) Uani 1 1 d . . .
C37A C -0.1441(2) 0.7910(2) 0.17557(11) 0.0596(8) Uani 1 1 d . . .
H37A H -0.1911 0.8022 0.1624 0.089 Uiso 1 1 calc R . .
H37B H -0.1647 0.7538 0.1971 0.089 Uiso 1 1 calc R . .
H37C H -0.1153 0.7705 0.1519 0.089 Uiso 1 1 calc R . .
C38A C -0.1310(2) 0.8939(2) 0.23621(11) 0.0588(8) Uani 1 1 d . . .
H38A H -0.0949 0.9428 0.2504 0.088 Uiso 1 1 calc R . .
H38B H -0.1476 0.8582 0.2588 0.088 Uiso 1 1 calc R . .
H38C H -0.1808 0.9001 0.2227 0.088 Uiso 1 1 calc R . .
C39A C -0.0528(2) 0.9212(2) 0.16557(12) 0.0640(9) Uani 1 1 d . . .
H39A H -0.0134 0.9679 0.1805 0.096 Uiso 1 1 calc R . .
H39B H -0.1005 0.9321 0.1530 0.096 Uiso 1 1 calc R . .
H39C H -0.0250 0.9006 0.1415 0.096 Uiso 1 1 calc R . .
C3A C 0.18485(18) 0.96744(18) 0.29403(9) 0.0472(7) Uani 1 1 d . . .
H3AA H 0.2380 0.9568 0.2970 0.057 Uiso 1 1 calc R . .
H3AB H 0.1958 1.0128 0.2778 0.057 Uiso 1 1 calc R . .
O4A O 0.16561(14) 0.86864(12) 0.36055(7) 0.0525(5) Uani 1 1 d . . .
H4A H 0.1692 0.8482 0.3838 0.079 Uiso 1 1 calc R . .
C41A C 0.14486(18) 0.93264(18) 0.37186(10) 0.0473(7) Uani 1 1 d . . .
C42A C 0.11238(18) 0.94463(18) 0.41360(9) 0.0486(7) Uani 1 1 d . . .
C43A C 0.09586(19) 1.01186(19) 0.42369(10) 0.0524(7) Uani 1 1 d . . .
H43A H 0.0748 1.0209 0.4522 0.063 Uiso 1 1 calc R . .
C44A C 0.1086(2) 1.0665(2) 0.39416(10) 0.0543(8) Uani 1 1 d . . .
C45A C 0.13756(19) 1.05003(19) 0.35212(10) 0.0503(7) Uani 1 1 d . . .
H45A H 0.1454 1.0856 0.3308 0.060 Uiso 1 1 calc R . .
C46A C 0.15520(17) 0.98391(17) 0.34038(9) 0.0466(7) Uani 1 1 d . . .
C40A C 0.0937(2) 1.1415(2) 0.40798(12) 0.0659(9) Uani 1 1 d . . .
C47A C 0.1011(7) 1.1889(4) 0.37047(19) 0.166(4) Uani 1 1 d . . .
H47A H 0.0535 1.1660 0.3493 0.249 Uiso 1 1 calc R . .
H47B H 0.1530 1.1924 0.3551 0.249 Uiso 1 1 calc R . .
H47C H 0.1018 1.2395 0.3822 0.249 Uiso 1 1 calc R . .
C48A C 0.0145(5) 1.1300(4) 0.4300(4) 0.200(5) Uani 1 1 d . . .
H48A H -0.0316 1.1088 0.4078 0.300 Uiso 1 1 calc R . .
H48B H 0.0125 1.1784 0.4443 0.300 Uiso 1 1 calc R . .
H48C H 0.0095 1.0949 0.4527 0.300 Uiso 1 1 calc R . .
C49A C 0.1609(5) 1.1855(3) 0.4449(2) 0.143(3) Uani 1 1 d . . .
H49A H 0.1499 1.2316 0.4567 0.214 Uiso 1 1 calc R . .
H49B H 0.2163 1.1988 0.4321 0.214 Uiso 1 1 calc R . .
H49C H 0.1590 1.1538 0.4692 0.214 Uiso 1 1 calc R . .
C4A C 0.09336(19) 0.88522(19) 0.44656(9) 0.0498(7) Uani 1 1 d . . .
H4AA H 0.0494 0.8924 0.4664 0.060 Uiso 1 1 calc R . .
H4AB H 0.0705 0.8347 0.4296 0.060 Uiso 1 1 calc R . .
O5A O 0.19135(14) 0.79186(13) 0.42433(7) 0.0537(5) Uani 1 1 d . . .
H5A H 0.2297 0.7741 0.4172 0.081 Uiso 1 1 calc R . .
C51A C 0.21432(19) 0.83923(17) 0.46371(9) 0.0464(7) Uani 1 1 d . . .
C52A C 0.28145(18) 0.83975(17) 0.49057(9) 0.0464(7) Uani 1 1 d . . .
C53A C 0.30045(19) 0.88910(18) 0.52965(10) 0.0486(7) Uani 1 1 d . . .
H53A H 0.3458 0.8894 0.5484 0.058 Uiso 1 1 calc R . .
C54A C 0.25640(19) 0.93788(18) 0.54245(10) 0.0502(7) Uani 1 1 d . . .
C55A C 0.18989(19) 0.93484(18) 0.51471(10) 0.0498(7) Uani 1 1 d . . .
H55A H 0.1583 0.9673 0.5229 0.060 Uiso 1 1 calc R . .
C56A C 0.16715(19) 0.88632(17) 0.47532(9) 0.0473(7) Uani 1 1 d . . .
C50A C 0.2820(2) 0.9962(2) 0.58396(10) 0.0578(8) Uani 1 1 d . . .
C57A C 0.3409(3) 0.9785(3) 0.61607(13) 0.0856(13) Uani 1 1 d . . .
H57A H 0.3152 0.9274 0.6246 0.128 Uiso 1 1 calc R . .
H57B H 0.3520 1.0149 0.6429 0.128 Uiso 1 1 calc R . .
H57C H 0.3934 0.9819 0.6014 0.128 Uiso 1 1 calc R . .
C58A C 0.3239(5) 1.0725(3) 0.56742(15) 0.137(3) Uani 1 1 d . . .
H58A H 0.3775 1.0736 0.5548 0.205 Uiso 1 1 calc R . .
H58B H 0.3334 1.1121 0.5925 0.205 Uiso 1 1 calc R . .
H58C H 0.2880 1.0812 0.5443 0.205 Uiso 1 1 calc R . .
C59A C 0.2056(3) 0.9973(3) 0.61042(13) 0.0834(12) Uani 1 1 d . . .
H59A H 0.1789 0.9475 0.6207 0.125 Uiso 1 1 calc R . .
H59B H 0.1661 1.0097 0.5913 0.125 Uiso 1 1 calc R . .
H59C H 0.2229 1.0353 0.6364 0.125 Uiso 1 1 calc R . .
C5A C 0.33486(19) 0.79087(18) 0.47723(10) 0.0512(7) Uani 1 1 d . . .
H5AA H 0.3835 0.8057 0.4985 0.061 Uiso 1 1 calc R . .
H5AB H 0.3564 0.8025 0.4473 0.061 Uiso 1 1 calc R . .
O6A O 0.27412(14) 0.69677(12) 0.39672(7) 0.0512(5) Uani 1 1 d . . .
H6A H 0.2824 0.6691 0.3748 0.077 Uiso 1 1 calc R . .
C61A C 0.26929(19) 0.66097(18) 0.43497(10) 0.0497(7) Uani 1 1 d . . .
C62A C 0.2398(2) 0.58226(19) 0.43286(11) 0.0560(8) Uani 1 1 d . . .
C63A C 0.2314(2) 0.5503(2) 0.47291(12) 0.0647(9) Uani 1 1 d . . .
H63A H 0.2106 0.4969 0.4721 0.078 Uiso 1 1 calc R . .
C64A C 0.2522(2) 0.5935(2) 0.51460(12) 0.0646(9) Uani 1 1 d . . .
C65A C 0.2838(2) 0.6708(2) 0.51460(11) 0.0581(8) Uani 1 1 d . . .
H65A H 0.2996 0.7012 0.5424 0.070 Uiso 1 1 calc R . .
C66A C 0.29348(19) 0.70582(18) 0.47560(10) 0.0500(7) Uani 1 1 d . . .
C60A C 0.2396(4) 0.5541(3) 0.55762(14) 0.0858(13) Uani 1 1 d . . .
C67A C 0.2678(4) 0.6105(3) 0.59943(14) 0.0966(16) Uani 1 1 d . . .
H67A H 0.3270 0.6394 0.5977 0.145 Uiso 1 1 calc R . .
H67B H 0.2595 0.5831 0.6261 0.145 Uiso 1 1 calc R . .
H67C H 0.2350 0.6450 0.6013 0.145 Uiso 1 1 calc R . .
C68A C 0.1459(4) 0.5131(3) 0.56184(18) 0.1096(18) Uani 1 1 d . . .
H68A H 0.1257 0.4739 0.5367 0.164 Uiso 1 1 calc R . .
H68B H 0.1154 0.5494 0.5615 0.164 Uiso 1 1 calc R . .
H68C H 0.1367 0.4899 0.5900 0.164 Uiso 1 1 calc R . .
C69A C 0.2854(5) 0.4976(4) 0.55537(18) 0.123(2) Uani 1 1 d . . .
H69A H 0.3441 0.5226 0.5492 0.184 Uiso 1 1 calc R . .
H69B H 0.2602 0.4572 0.5314 0.184 Uiso 1 1 calc R . .
H69C H 0.2819 0.4761 0.5840 0.184 Uiso 1 1 calc R . .
C6A C 0.2210(2) 0.53441(19) 0.38821(12) 0.0603(8) Uani 1 1 d . . .
H6AA H 0.1984 0.5606 0.3669 0.072 Uiso 1 1 calc R . .
H6AB H 0.1772 0.4859 0.3920 0.072 Uiso 1 1 calc R . .
O7A O 0.32687(14) 0.62470(12) 0.32729(7) 0.0503(5) Uani 1 1 d . . .
H7A H 0.3559 0.6431 0.3060 0.075 Uiso 1 1 calc R . .
C71A C 0.3475(2) 0.56311(18) 0.33875(10) 0.0523(7) Uani 1 1 d . . .
C72A C 0.4167(2) 0.54725(18) 0.32114(10) 0.0518(7) Uani 1 1 d . . .
C73A C 0.4338(3) 0.4851(2) 0.33401(11) 0.0621(9) Uani 1 1 d . . .
H73A H 0.4807 0.4737 0.3220 0.075 Uiso 1 1 calc R . .
C74A C 0.3856(3) 0.4383(2) 0.36380(13) 0.0747(11) Uani 1 1 d . . .
C75A C 0.3173(3) 0.4569(2) 0.38052(13) 0.0716(10) Uani 1 1 d . . .
H75A H 0.2836 0.4264 0.4012 0.086 Uiso 1 1 calc R . .
C76A C 0.2962(2) 0.51812(18) 0.36832(11) 0.0580(8) Uani 1 1 d . . .
C70A C 0.4062(4) 0.3696(3) 0.37716(15) 0.0946(15) Uani 1 1 d . . .
C77A C 0.3668(7) 0.3414(4) 0.41809(19) 0.165(4) Uani 1 1 d . . .
H77A H 0.3895 0.3795 0.4435 0.248 Uiso 1 1 calc R . .
H77B H 0.3782 0.2949 0.4231 0.248 Uiso 1 1 calc R . .
H77C H 0.3065 0.3310 0.4150 0.248 Uiso 1 1 calc R . .
C78A C 0.3786(6) 0.3068(3) 0.33881(19) 0.139(3) Uani 1 1 d . . .
H78A H 0.3973 0.2647 0.3454 0.208 Uiso 1 1 calc R . .
H78B H 0.4030 0.3260 0.3111 0.208 Uiso 1 1 calc R . .
H78C H 0.3176 0.2893 0.3353 0.208 Uiso 1 1 calc R . .
C79A C 0.5019(5) 0.3885(4) 0.3827(4) 0.200(5) Uani 1 1 d . . .
H79A H 0.5242 0.4315 0.4055 0.300 Uiso 1 1 calc R . .
H79B H 0.5277 0.4014 0.3541 0.300 Uiso 1 1 calc R . .
H79C H 0.5145 0.3446 0.3919 0.300 Uiso 1 1 calc R . .
C7A C 0.47367(19) 0.59643(18) 0.28902(9) 0.0472(7) Uani 1 1 d . . .
H7AA H 0.4847 0.6501 0.3002 0.057 Uiso 1 1 calc R . .
H7AB H 0.5277 0.5866 0.2889 0.057 Uiso 1 1 calc R . .
O1B O 0.29496(12) 0.81164(11) 0.11349(6) 0.0428(4) Uani 1 1 d . . .
H1B H 0.3407 0.8112 0.1030 0.064 Uiso 1 1 calc R . .
C11B C 0.25122(17) 0.83585(15) 0.08271(9) 0.0400(6) Uani 1 1 d . . .
C12B C 0.26232(17) 0.82318(15) 0.03713(9) 0.0400(6) Uani 1 1 d . . .
C13B C 0.22105(17) 0.85310(16) 0.00760(9) 0.0429(6) Uani 1 1 d . . .
H13B H 0.2295 0.8460 -0.0235 0.051 Uiso 1 1 calc R . .
C14B C 0.16806(17) 0.89291(16) 0.02205(10) 0.0438(6) Uani 1 1 d . . .
C15B C 0.15426(17) 0.89895(16) 0.06780(10) 0.0448(6) Uani 1 1 d . . .
H15B H 0.1156 0.9232 0.0783 0.054 Uiso 1 1 calc R . .
C16B C 0.19448(17) 0.87105(16) 0.09856(9) 0.0419(6) Uani 1 1 d . . .
C10B C 0.12454(19) 0.92838(19) -0.01032(11) 0.0509(7) Uani 1 1 d . . .
C17B C 0.1543(2) 0.9218(2) -0.05802(11) 0.0606(8) Uani 1 1 d . . .
H17D H 0.1404 0.8684 -0.0693 0.091 Uiso 1 1 calc R . .
H17E H 0.2148 0.9463 -0.0581 0.091 Uiso 1 1 calc R . .
H17F H 0.1267 0.9466 -0.0773 0.091 Uiso 1 1 calc R . .
C18B C 0.0307(2) 0.8882(2) -0.01085(13) 0.0654(9) Uani 1 1 d . . .
H18D H 0.0186 0.8349 -0.0219 0.098 Uiso 1 1 calc R . .
H18E H 0.0025 0.9118 -0.0306 0.098 Uiso 1 1 calc R . .
H18F H 0.0106 0.8921 0.0195 0.098 Uiso 1 1 calc R . .
C19B C 0.1442(2) 1.0124(2) 0.00537(13) 0.0642(9) Uani 1 1 d . . .
H19D H 0.1211 1.0180 0.0349 0.096 Uiso 1 1 calc R . .
H19E H 0.1193 1.0359 -0.0161 0.096 Uiso 1 1 calc R . .
H19F H 0.2048 1.0372 0.0073 0.096 Uiso 1 1 calc R . .
C1B C 0.31705(17) 0.77782(16) 0.01897(9) 0.0421(6) Uani 1 1 d . . .
H1BA H 0.3172 0.7406 0.0401 0.051 Uiso 1 1 calc R . .
H1BB H 0.2917 0.7492 -0.0098 0.051 Uiso 1 1 calc R . .
O2B O 0.44373(13) 0.81370(13) 0.08602(6) 0.0517(5) Uani 1 1 d . . .
H2B H 0.4849 0.8098 0.1000 0.078 Uiso 1 1 calc R . .
C21B C 0.46813(18) 0.83877(16) 0.04486(9) 0.0435(6) Uani 1 1 d . . .
C22B C 0.55127(18) 0.87782(17) 0.03734(10) 0.0458(7) Uani 1 1 d . . .
C23B C 0.57047(19) 0.90308(17) -0.00441(10) 0.0472(7) Uani 1 1 d . . .
H23B H 0.6269 0.9302 -0.0098 0.057 Uiso 1 1 calc R . .
C24B C 0.51100(19) 0.89053(17) -0.03862(10) 0.0466(7) Uani 1 1 d . . .
C25B C 0.42879(19) 0.84997(16) -0.02978(9) 0.0437(6) Uani 1 1 d . . .
H25B H 0.3869 0.8401 -0.0527 0.052 Uiso 1 1 calc R . .
C26B C 0.40638(18) 0.82366(15) 0.01146(9) 0.0409(6) Uani 1 1 d . . .
C20B C 0.5346(2) 0.91557(19) -0.08520(10) 0.0548(8) Uani 1 1 d . . .
C27B C 0.6148(4) 0.9815(4) -0.08310(16) 0.159(4) Uani 1 1 d . . .
H27D H 0.6272 0.9972 -0.1131 0.238 Uiso 1 1 calc R . .
H27E H 0.6605 0.9663 -0.0716 0.238 Uiso 1 1 calc R . .
H27F H 0.6086 1.0236 -0.0632 0.238 Uiso 1 1 calc R . .
C28B C 0.5444(4) 0.8489(3) -0.11430(13) 0.0890(14) Uani 1 1 d . . .
H28D H 0.5563 0.8624 -0.1448 0.133 Uiso 1 1 calc R . .
H28E H 0.4927 0.8060 -0.1147 0.133 Uiso 1 1 calc R . .
H28F H 0.5905 0.8350 -0.1022 0.133 Uiso 1 1 calc R . .
C29B C 0.4673(4) 0.9412(3) -0.10577(15) 0.0997(16) Uani 1 1 d . . .
H29D H 0.4864 0.9619 -0.1340 0.150 Uiso 1 1 calc R . .
H29E H 0.4562 0.9802 -0.0851 0.150 Uiso 1 1 calc R . .
H29F H 0.4161 0.8981 -0.1115 0.150 Uiso 1 1 calc R . .
C2B C 0.61997(18) 0.89120(18) 0.07289(10) 0.0485(7) Uani 1 1 d . . .
H2BA H 0.6694 0.9327 0.0651 0.058 Uiso 1 1 calc R . .
H2BB H 0.6007 0.9077 0.1019 0.058 Uiso 1 1 calc R . .
O3B O 0.55544(13) 0.79290(15) 0.13884(7) 0.0578(6) Uani 1 1 d . . .
H3B H 0.5629 0.7829 0.1649 0.087 Uiso 1 1 calc R . .
C31B C 0.61328(17) 0.77597(19) 0.11120(9) 0.0476(7) Uani 1 1 d . . .
C32B C 0.63462(17) 0.71140(18) 0.11572(9) 0.0478(7) Uani 1 1 d . . .
C33B C 0.69067(18) 0.69493(17) 0.08625(9) 0.0463(7) Uani 1 1 d . . .
H33B H 0.7069 0.6518 0.0894 0.056 Uiso 1 1 calc R . .
C34B C 0.72415(18) 0.74001(17) 0.05194(9) 0.0461(7) Uani 1 1 d . . .
C35B C 0.70097(18) 0.80319(17) 0.04898(9) 0.0460(7) Uani 1 1 d . . .
H35B H 0.7236 0.8347 0.0262 0.055 Uiso 1 1 calc R . .
C36B C 0.64568(17) 0.82274(18) 0.07814(9) 0.0464(7) Uani 1 1 d . . .
C30B C 0.7844(2) 0.71731(19) 0.01941(10) 0.0518(7) Uani 1 1 d . . .
C37B C 0.8070(2) 0.7683(2) -0.01839(11) 0.0601(8) Uani 1 1 d . . .
H37D H 0.8344 0.8206 -0.0057 0.090 Uiso 1 1 calc R . .
H37E H 0.7562 0.7649 -0.0353 0.090 Uiso 1 1 calc R . .
H37F H 0.8449 0.7520 -0.0384 0.090 Uiso 1 1 calc R . .
C38B C 0.8643(2) 0.7226(3) 0.04501(12) 0.0728(10) Uani 1 1 d . . .
H38D H 0.8909 0.7746 0.0585 0.109 Uiso 1 1 calc R . .
H38E H 0.9025 0.7082 0.0244 0.109 Uiso 1 1 calc R . .
H38F H 0.8509 0.6886 0.0686 0.109 Uiso 1 1 calc R . .
C39B C 0.7425(3) 0.6361(2) -0.00187(12) 0.0734(11) Uani 1 1 d . . .
H39D H 0.7795 0.6225 -0.0236 0.110 Uiso 1 1 calc R . .
H39E H 0.6899 0.6324 -0.0171 0.110 Uiso 1 1 calc R . .
H39F H 0.7313 0.6016 0.0215 0.110 Uiso 1 1 calc R . .
C3B C 0.59366(19) 0.6566(2) 0.14946(10) 0.0541(8) Uani 1 1 d . . .
H3BA H 0.5382 0.6614 0.1556 0.065 Uiso 1 1 calc R . .
H3BB H 0.5844 0.6047 0.1353 0.065 Uiso 1 1 calc R . .
O4B O 0.61187(15) 0.77957(15) 0.21672(7) 0.0614(6) Uani 1 1 d . . .
H4B H 0.5962 0.7972 0.2406 0.092 Uiso 1 1 calc R . .
C41B C 0.64737(18) 0.7258(2) 0.22593(9) 0.0513(7) Uani 1 1 d . . .
C42B C 0.68989(18) 0.7337(2) 0.26674(10) 0.0527(8) Uani 1 1 d . . .
C43B C 0.7231(2) 0.6778(2) 0.27544(10) 0.0588(9) Uani 1 1 d . . .
H43B H 0.7520 0.6828 0.3033 0.071 Uiso 1 1 calc R . .
C44B C 0.7160(2) 0.6148(2) 0.24523(11) 0.0603(9) Uani 1 1 d . A .
C45B C 0.6745(2) 0.6116(2) 0.20419(11) 0.0572(8) Uani 1 1 d . . .
H45B H 0.6695 0.5700 0.1825 0.069 Uiso 1 1 calc R . .
C46B C 0.64057(18) 0.6658(2) 0.19388(10) 0.0519(8) Uani 1 1 d . . .
C40B C 0.7498(3) 0.5534(2) 0.25642(13) 0.0725(10) Uani 1 1 d . . .
C47B C 0.7440(8) 0.4867(7) 0.2171(4) 0.111(3) Uiso 0.50 1 d P A 1
H47D H 0.7889 0.5044 0.1963 0.166 Uiso 0.50 1 calc PR A 1
H47E H 0.6900 0.4726 0.2009 0.166 Uiso 0.50 1 calc PR A 1
H47F H 0.7494 0.4427 0.2301 0.166 Uiso 0.50 1 calc PR A 1
C48B C 0.8293(7) 0.5757(7) 0.2845(4) 0.110(3) Uiso 0.50 1 d P A 1
H48D H 0.8215 0.6007 0.3135 0.165 Uiso 0.50 1 calc PR A 1
H48E H 0.8744 0.6104 0.2692 0.165 Uiso 0.50 1 calc PR A 1
H48F H 0.8439 0.5305 0.2891 0.165 Uiso 0.50 1 calc PR A 1
C49B C 0.6912(9) 0.5003(8) 0.2871(5) 0.132(4) Uiso 0.50 1 d P A 1
H49D H 0.6808 0.5302 0.3137 0.198 Uiso 0.50 1 calc PR A 1
H49E H 0.7173 0.4643 0.2963 0.198 Uiso 0.50 1 calc PR A 1
H49F H 0.6382 0.4728 0.2709 0.198 Uiso 0.50 1 calc PR A 1
C47" C 0.7429(8) 0.5516(7) 0.3096(4) 0.105(3) Uiso 0.50 1 d P A 2
H47G H 0.7769 0.6004 0.3248 0.158 Uiso 0.50 1 calc PR A 2
H47H H 0.7630 0.5117 0.3189 0.158 Uiso 0.50 1 calc PR A 2
H47I H 0.6845 0.5414 0.3176 0.158 Uiso 0.50 1 calc PR A 2
C48" C 0.6920(7) 0.4816(6) 0.2398(4) 0.092(3) Uiso 0.50 1 d P A 2
H48G H 0.6370 0.4765 0.2518 0.138 Uiso 0.50 1 calc PR A 2
H48H H 0.7113 0.4413 0.2491 0.138 Uiso 0.50 1 calc PR A 2
H48I H 0.6880 0.4777 0.2070 0.138 Uiso 0.50 1 calc PR A 2
C49" C 0.8395(5) 0.5847(5) 0.2507(3) 0.073(2) Uiso 0.50 1 d P A 2
H49G H 0.8598 0.6371 0.2644 0.110 Uiso 0.50 1 calc PR A 2
H49H H 0.8508 0.5833 0.2187 0.110 Uiso 0.50 1 calc PR A 2
H49I H 0.8680 0.5548 0.2652 0.110 Uiso 0.50 1 calc PR A 2
C4B C 0.69754(18) 0.7997(2) 0.30161(10) 0.0546(8) Uani 1 1 d . . .
H4BA H 0.7023 0.8451 0.2863 0.066 Uiso 1 1 calc R . .
H4BB H 0.7493 0.8102 0.3200 0.066 Uiso 1 1 calc R . .
O5B O 0.55782(13) 0.84607(12) 0.28562(6) 0.0485(5) Uani 1 1 d . . .
H5B H 0.5090 0.8429 0.2780 0.073 Uiso 1 1 calc R . .
C51B C 0.55610(18) 0.80934(17) 0.32358(9) 0.0457(7) Uani 1 1 d . . .
C52B C 0.48945(17) 0.79737(16) 0.35220(9) 0.0426(6) Uani 1 1 d . . .
C53B C 0.49166(18) 0.75793(16) 0.38886(9) 0.0438(6) Uani 1 1 d . . .
H53B H 0.4463 0.7486 0.4084 0.053 Uiso 1 1 calc R . .
C54B C 0.55718(18) 0.73144(17) 0.39831(9) 0.0456(7) Uani 1 1 d . B .
C55B C 0.62269(19) 0.74651(19) 0.36913(9) 0.0498(7) Uani 1 1 d . . .
H55B H 0.6684 0.7294 0.3747 0.060 Uiso 1 1 calc R . .
C56B C 0.62379(18) 0.78555(19) 0.33218(9) 0.0489(7) Uani 1 1 d . . .
C50B C 0.5600(2) 0.69010(19) 0.43944(10) 0.0509(7) Uani 1 1 d . . .
C57B C 0.5817(5) 0.6190(4) 0.4244(3) 0.0615(17) Uiso 0.50 1 d P B 1
H57D H 0.6324 0.6324 0.4072 0.092 Uiso 0.50 1 calc PR B 1
H57E H 0.5356 0.5835 0.4057 0.092 Uiso 0.50 1 calc PR B 1
H57F H 0.5910 0.5954 0.4507 0.092 Uiso 0.50 1 calc PR B 1
C58B C 0.6325(4) 0.7461(4) 0.4718(2) 0.0558(15) Uiso 0.50 1 d P B 1
H58D H 0.6838 0.7632 0.4552 0.084 Uiso 0.50 1 calc PR B 1
H58E H 0.6422 0.7198 0.4968 0.084 Uiso 0.50 1 calc PR B 1
H58F H 0.6163 0.7897 0.4833 0.084 Uiso 0.50 1 calc PR B 1
C59B C 0.4840(4) 0.6747(4) 0.4657(2) 0.0563(15) Uiso 0.50 1 d P B 1
H59D H 0.4767 0.7225 0.4775 0.084 Uiso 0.50 1 calc PR B 1
H59E H 0.4894 0.6464 0.4906 0.084 Uiso 0.50 1 calc PR B 1
H59F H 0.4356 0.6449 0.4465 0.084 Uiso 0.50 1 calc PR B 1
C57" C 0.6187(8) 0.6499(8) 0.4390(5) 0.114(4) Uiso 0.50 1 d P B 2
H57G H 0.6740 0.6850 0.4485 0.171 Uiso 0.50 1 calc PR B 2
H57H H 0.6208 0.6265 0.4086 0.171 Uiso 0.50 1 calc PR B 2
H57I H 0.6015 0.6107 0.4594 0.171 Uiso 0.50 1 calc PR B 2
C58" C 0.5574(8) 0.7390(7) 0.4817(4) 0.119(4) Uiso 0.50 1 d P B 2
H58G H 0.6062 0.7848 0.4839 0.179 Uiso 0.50 1 calc PR B 2
H58H H 0.5579 0.7112 0.5076 0.179 Uiso 0.50 1 calc PR B 2
H58I H 0.5064 0.7529 0.4812 0.179 Uiso 0.50 1 calc PR B 2
C59" C 0.4710(7) 0.6270(7) 0.4436(4) 0.105(3) Uiso 0.50 1 d P B 2
H59G H 0.4589 0.5905 0.4168 0.158 Uiso 0.50 1 calc PR B 2
H59H H 0.4276 0.6511 0.4463 0.158 Uiso 0.50 1 calc PR B 2
H59I H 0.4722 0.6008 0.4701 0.158 Uiso 0.50 1 calc PR B 2
C5B C 0.41239(18) 0.81999(16) 0.34303(9) 0.0439(6) Uani 1 1 d . . .
H5BA H 0.3836 0.7890 0.3156 0.053 Uiso 1 1 calc R . .
H5BB H 0.3744 0.8052 0.3679 0.053 Uiso 1 1 calc R . .
O6B O 0.42531(14) 0.87518(12) 0.25863(6) 0.0497(5) Uani 1 1 d . . .
H6B H 0.3967 0.8813 0.2374 0.074 Uiso 1 1 calc R . .
C61B C 0.42557(18) 0.92676(17) 0.29514(9) 0.0442(6) Uani 1 1 d . . .
C62B C 0.43053(18) 1.00037(17) 0.28890(9) 0.0450(6) Uani 1 1 d . . .
C63B C 0.42996(18) 1.04851(17) 0.32704(9) 0.0457(7) Uani 1 1 d . . .
H63B H 0.4317 1.0986 0.3235 0.055 Uiso 1 1 calc R . .
C64B C 0.42695(18) 1.02660(17) 0.37013(9) 0.0445(6) Uani 1 1 d . . .
C65B C 0.42335(17) 0.95295(16) 0.37432(9) 0.0431(6) Uani 1 1 d . . .
H65B H 0.4214 0.9367 0.4034 0.052 Uiso 1 1 calc R . .
C66B C 0.42249(18) 0.90187(16) 0.33723(9) 0.0430(6) Uani 1 1 d . . .
C60B C 0.42557(19) 1.08296(17) 0.41084(9) 0.0473(7) Uani 1 1 d . . .
C67B C 0.4362(2) 1.05259(19) 0.45513(10) 0.0579(8) Uani 1 1 d . . .
H67D H 0.4396 1.0914 0.4800 0.087 Uiso 1 1 calc R . .
H67E H 0.4875 1.0392 0.4550 0.087 Uiso 1 1 calc R . .
H67F H 0.3883 1.0077 0.4588 0.087 Uiso 1 1 calc R . .
C68B C 0.4974(2) 1.15749(18) 0.40854(10) 0.0546(8) Uani 1 1 d . . .
H68D H 0.4964 1.1930 0.4345 0.082 Uiso 1 1 calc R . .
H68E H 0.4908 1.1792 0.3810 0.082 Uiso 1 1 calc R . .
H68F H 0.5508 1.1476 0.4087 0.082 Uiso 1 1 calc R . .
C69B C 0.3431(2) 1.0993(2) 0.40968(12) 0.0651(9) Uani 1 1 d . . .
H69D H 0.3432 1.1375 0.4344 0.098 Uiso 1 1 calc R . .
H69E H 0.2969 1.0528 0.4128 0.098 Uiso 1 1 calc R . .
H69F H 0.3361 1.1181 0.3811 0.098 Uiso 1 1 calc R . .
C6B C 0.43934(19) 1.02877(17) 0.24288(9) 0.0477(7) Uani 1 1 d . . .
H6BA H 0.4680 0.9996 0.2237 0.057 Uiso 1 1 calc R . .
H6BB H 0.4755 1.0822 0.2460 0.057 Uiso 1 1 calc R . .
O7B O 0.33403(14) 0.89414(12) 0.19274(7) 0.0513(5) Uani 1 1 d . . .
H7B H 0.3165 0.8674 0.1684 0.077 Uiso 1 1 calc R . .
C71B C 0.30812(18) 0.95650(17) 0.19519(9) 0.0435(6) Uani 1 1 d . . .
C72B C 0.23323(18) 0.95244(16) 0.17351(9) 0.0436(6) Uani 1 1 d . . .
C73B C 0.21059(19) 1.01639(17) 0.17562(10) 0.0469(7) Uani 1 1 d . . .
H73B H 0.1597 1.0138 0.1611 0.056 Uiso 1 1 calc R . .
C74B C 0.2591(2) 1.08539(17) 0.19827(10) 0.0492(7) Uani 1 1 d . . .
C75B C 0.33180(19) 1.08647(17) 0.21998(9) 0.0471(7) Uani 1 1 d . . .
H75B H 0.3654 1.1323 0.2361 0.057 Uiso 1 1 calc R . .
C76B C 0.35766(19) 1.02327(17) 0.21921(9) 0.0444(6) Uani 1 1 d . . .
C70B C 0.2308(2) 1.15484(18) 0.19785(11) 0.0561(8) Uani 1 1 d . . .
C77B C 0.2925(3) 1.2244(2) 0.22296(18) 0.0881(13) Uani 1 1 d . . .
H77D H 0.2945 1.2172 0.2548 0.132 Uiso 1 1 calc R . .
H77E H 0.2750 1.2684 0.2195 0.132 Uiso 1 1 calc R . .
H77F H 0.3480 1.2325 0.2108 0.132 Uiso 1 1 calc R . .
C78B C 0.2248(3) 1.1725(2) 0.14936(14) 0.0774(11) Uani 1 1 d . . .
H78D H 0.2795 1.1825 0.1360 0.116 Uiso 1 1 calc R . .
H78E H 0.2068 1.2170 0.1490 0.116 Uiso 1 1 calc R . .
H78F H 0.1842 1.1292 0.1321 0.116 Uiso 1 1 calc R . .
C79B C 0.1462(3) 1.1404(2) 0.21883(16) 0.0822(12) Uani 1 1 d . . .
H79D H 0.1509 1.1318 0.2502 0.123 Uiso 1 1 calc R . .
H79E H 0.1056 1.0958 0.2027 0.123 Uiso 1 1 calc R . .
H79F H 0.1276 1.1843 0.2171 0.123 Uiso 1 1 calc R . .
C7B C 0.17754(18) 0.87909(17) 0.14800(9) 0.0449(6) Uani 1 1 d . . .
H7BA H 0.1854 0.8360 0.1618 0.054 Uiso 1 1 calc R . .
H7BB H 0.1185 0.8763 0.1513 0.054 Uiso 1 1 calc R . .
C11 C -0.1356(3) 0.8156(3) 0.40259(17) 0.0870(13) Uani 1 1 d . . .
H11 H -0.1664 0.8473 0.4138 0.104 Uiso 1 1 calc R . .
C12 C -0.0901(3) 0.8321(3) 0.36650(17) 0.0858(13) Uani 1 1 d . . .
H12 H -0.0883 0.8758 0.3526 0.103 Uiso 1 1 calc R . .
C13 C -0.0455(3) 0.7865(3) 0.34913(12) 0.0805(13) Uani 1 1 d . . .
H13 H -0.0140 0.7982 0.3232 0.097 Uiso 1 1 calc R . .
C14 C -0.0472(3) 0.7212(3) 0.37071(14) 0.0796(12) Uani 1 1 d . . .
C15 C -0.0966(3) 0.7078(2) 0.40853(13) 0.0742(11) Uani 1 1 d . . .
H15 H -0.1004 0.6651 0.4239 0.089 Uiso 1 1 calc R . .
C16 C -0.1386(3) 0.7548(3) 0.42326(14) 0.0812(12) Uani 1 1 d . . .
H16 H -0.1711 0.7446 0.4490 0.097 Uiso 1 1 calc R . .
C17 C 0.0017(4) 0.6719(4) 0.35546(19) 0.1167(19) Uani 1 1 d . . .
H171 H 0.0044 0.6399 0.3789 0.175 Uiso 1 1 calc R . .
H172 H 0.0583 0.7029 0.3490 0.175 Uiso 1 1 calc R . .
H173 H -0.0251 0.6399 0.3283 0.175 Uiso 1 1 calc R . .
C21 C 0.0700(4) 0.7076(4) 0.6380(2) 0.120(2) Uani 1 1 d . . .
H21 H 0.0743 0.7176 0.6696 0.144 Uiso 1 1 calc R . .
C22 C 0.1230(3) 0.7522(3) 0.61293(19) 0.0921(13) Uani 1 1 d . . .
H22 H 0.1661 0.7950 0.6264 0.110 Uiso 1 1 calc R . .
C23 C 0.1156(3) 0.7360(3) 0.56434(18) 0.0871(14) Uani 1 1 d . . .
H23 H 0.1548 0.7679 0.5464 0.104 Uiso 1 1 calc R . .
C24 C 0.0557(3) 0.6783(3) 0.54519(19) 0.1006(16) Uani 1 1 d . . .
C25 C -0.0018(4) 0.6307(4) 0.5732(2) 0.122(2) Uani 1 1 d . . .
H25 H -0.0462 0.5889 0.5597 0.146 Uiso 1 1 calc R . .
C26 C 0.0055(5) 0.6434(4) 0.6167(3) 0.139(3) Uani 1 1 d . . .
H26 H -0.0323 0.6098 0.6345 0.167 Uiso 1 1 calc R . .
C27 C 0.0524(4) 0.6618(4) 0.4965(2) 0.129(2) Uani 1 1 d . . .
H271 H 0.1085 0.6668 0.4861 0.193 Uiso 1 1 calc R . .
H272 H 0.0310 0.6973 0.4826 0.193 Uiso 1 1 calc R . .
H273 H 0.0154 0.6101 0.4881 0.193 Uiso 1 1 calc R . .
C31 C 0.6689(4) 0.9905(3) 0.20222(16) 0.1019(16) Uani 1 1 d . . .
H31 H 0.6146 0.9631 0.1901 0.122 Uiso 1 1 calc R . .
C32 C 0.6844(4) 1.0036(3) 0.24612(18) 0.1114(18) Uani 1 1 d . . .
H32 H 0.6406 0.9842 0.2658 0.134 Uiso 1 1 calc R . .
C33 C 0.7658(3) 1.0465(3) 0.26443(14) 0.0837(12) Uani 1 1 d . . .
H33 H 0.7757 1.0537 0.2959 0.100 Uiso 1 1 calc R . .
C34 C 0.8282(3) 1.0766(3) 0.23762(17) 0.0929(13) Uani 1 1 d . . .
C35 C 0.8124(4) 1.0611(3) 0.19178(15) 0.0966(15) Uani 1 1 d . . .
H35 H 0.8562 1.0807 0.1722 0.116 Uiso 1 1 calc R . .
C36 C 0.7363(4) 1.0189(4) 0.17426(18) 0.123(2) Uani 1 1 d . . .
H36 H 0.7279 1.0081 0.1427 0.147 Uiso 1 1 calc R . .
C37 C 0.9127(4) 1.1215(4) 0.2558(2) 0.125(2) Uani 1 1 d . . .
H371 H 0.9127 1.1263 0.2886 0.187 Uiso 1 1 calc R . .
H372 H 0.9287 1.1718 0.2454 0.187 Uiso 1 1 calc R . .
H373 H 0.9525 1.0961 0.2455 0.187 Uiso 1 1 calc R . .
C41 C 0.5720(4) 1.2739(3) 0.21127(17) 0.1007(15) Uani 1 1 d . . .
H41 H 0.5534 1.2948 0.1874 0.121 Uiso 1 1 calc R . .
C42 C 0.6209(4) 1.2258(4) 0.20344(18) 0.1073(17) Uani 1 1 d . . .
H42 H 0.6316 1.2115 0.1734 0.129 Uiso 1 1 calc R . .
C43 C 0.6529(3) 1.1996(3) 0.23683(17) 0.0983(15) Uani 1 1 d . . .
H43 H 0.6866 1.1684 0.2306 0.118 Uiso 1 1 calc R . .
C44 C 0.6352(3) 1.2194(3) 0.28110(16) 0.0853(12) Uani 1 1 d . . .
C45 C 0.5862(4) 1.2616(3) 0.28838(16) 0.0953(14) Uani 1 1 d . . .
H45 H 0.5729 1.2741 0.3182 0.114 Uiso 1 1 calc R . .
C46 C 0.5533(4) 1.2885(3) 0.25228(19) 0.1026(15) Uani 1 1 d . . .
H46 H 0.5172 1.3175 0.2583 0.123 Uiso 1 1 calc R . .
C47 C 0.6650(4) 1.1887(4) 0.31763(19) 0.1204(19) Uani 1 1 d . . .
H471 H 0.6746 1.2246 0.3446 0.181 Uiso 1 1 calc R . .
H472 H 0.7173 1.1798 0.3096 0.181 Uiso 1 1 calc R . .
H473 H 0.6231 1.1409 0.3234 0.181 Uiso 1 1 calc R . .
C51 C 0.2832(3) 0.5843(3) -0.07870(17) 0.0914(14) Uani 1 1 d . . .
H51 H 0.2414 0.5697 -0.1020 0.110 Uiso 1 1 calc R . .
C52 C 0.3594(3) 0.6388(3) -0.08397(15) 0.0874(13) Uani 1 1 d . . .
H52 H 0.3696 0.6622 -0.1110 0.105 Uiso 1 1 calc R . .
C53 C 0.4206(3) 0.6593(2) -0.05015(14) 0.0698(10) Uani 1 1 d . . .
H53 H 0.4723 0.6971 -0.0541 0.084 Uiso 1 1 calc R . .
C54 C 0.4074(2) 0.62576(19) -0.01095(12) 0.0600(8) Uani 1 1 d . . .
C55 C 0.3302(2) 0.5721(2) -0.00599(15) 0.0724(10) Uani 1 1 d . . .
H55 H 0.3195 0.5490 0.0211 0.087 Uiso 1 1 calc R . .
C56 C 0.2690(3) 0.5516(3) -0.03923(18) 0.0875(13) Uani 1 1 d . . .
H56 H 0.2168 0.5147 -0.0350 0.105 Uiso 1 1 calc R . .
C57 C 0.4735(3) 0.6458(2) 0.02523(14) 0.0771(11) Uani 1 1 d . . .
H571 H 0.5144 0.6951 0.0214 0.116 Uiso 1 1 calc R . .
H572 H 0.5013 0.6074 0.0237 0.116 Uiso 1 1 calc R . .
H573 H 0.4482 0.6482 0.0544 0.116 Uiso 1 1 calc R . .
C61 C -0.1884(3) 0.2740(3) 0.11308(18) 0.0887(13) Uani 1 1 d . . .
H61 H -0.2448 0.2727 0.1110 0.106 Uiso 1 1 calc R . .
C62 C -0.1337(3) 0.3048(2) 0.08059(16) 0.0859(13) Uani 1 1 d . . .
H62 H -0.1523 0.3245 0.0562 0.103 Uiso 1 1 calc R . .
C63 C -0.0520(3) 0.3064(3) 0.08405(15) 0.0827(12) Uani 1 1 d . . .
H63 H -0.0147 0.3258 0.0613 0.099 Uiso 1 1 calc R . .
C64 C -0.0237(4) 0.2801(4) 0.12025(18) 0.117(2) Uani 1 1 d . . .
C65 C -0.0799(4) 0.2502(5) 0.1513(2) 0.136(3) Uani 1 1 d . . .
H65 H -0.0618 0.2317 0.1764 0.163 Uiso 1 1 calc R . .
C66 C -0.1623(4) 0.2461(4) 0.1473(2) 0.1155(19) Uani 1 1 d . . .
H66 H -0.2006 0.2235 0.1690 0.139 Uiso 1 1 calc R . .
C67 C 0.0671(5) 0.2857(8) 0.1249(3) 0.228(6) Uani 1 1 d . . .
H671 H 0.0888 0.3080 0.1551 0.341 Uiso 1 1 calc R . .
H672 H 0.0992 0.3175 0.1029 0.341 Uiso 1 1 calc R . .
H673 H 0.0722 0.2352 0.1196 0.341 Uiso 1 1 calc R . .
C71 C 0.1716(5) 0.3459(4) 0.2897(3) 0.0646(17) Uiso 0.50 1 d P C 1
H71 H 0.1822 0.3252 0.3158 0.078 Uiso 0.50 1 calc PR C 1
C72 C 0.2355(5) 0.4016(4) 0.2727(3) 0.0621(17) Uiso 0.50 1 d P C 1
H72 H 0.2899 0.4171 0.2863 0.074 Uiso 0.50 1 calc PR C 1
C73 C 0.2217(5) 0.4326(5) 0.2385(3) 0.0569(16) Uiso 0.50 1 d P C 1
H73 H 0.2647 0.4745 0.2293 0.068 Uiso 0.50 1 calc PR C 1
C74 C 0.1448(5) 0.4061(4) 0.2143(2) 0.0625(17) Uiso 0.50 1 d P C 1
C75 C 0.0812(5) 0.3494(4) 0.2314(3) 0.0649(17) Uiso 0.50 1 d P C 1
H75 H 0.0280 0.3303 0.2165 0.078 Uiso 0.50 1 calc PR C 1
C76 C 0.0954(5) 0.3206(5) 0.2704(3) 0.0688(19) Uiso 0.50 1 d P C 1
H76 H 0.0516 0.2836 0.2830 0.083 Uiso 0.50 1 calc PR C 1
C77 C 0.1321(6) 0.4404(5) 0.1723(3) 0.085(2) Uiso 0.50 1 d P C 1
H771 H 0.0777 0.4113 0.1581 0.128 Uiso 0.50 1 calc PR C 1
H772 H 0.1762 0.4392 0.1516 0.128 Uiso 0.50 1 calc PR C 1
H773 H 0.1342 0.4927 0.1802 0.128 Uiso 0.50 1 calc PR C 1
C81 C -0.1612(7) 0.3779(6) 0.2331(3) 0.092(3) Uiso 0.50 1 d P D 1
H81 H -0.2094 0.3444 0.2171 0.111 Uiso 0.50 1 calc PR D 1
C82 C -0.0974(6) 0.4238(6) 0.2097(3) 0.086(2) Uiso 0.50 1 d P D 1
H82 H -0.1025 0.4249 0.1783 0.104 Uiso 0.50 1 calc PR D 1
C83 C -0.0236(6) 0.4694(5) 0.2349(3) 0.075(2) Uiso 0.50 1 d P D 1
H83 H 0.0220 0.4991 0.2194 0.090 Uiso 0.50 1 calc PR D 1
C84 C -0.0167(6) 0.4716(5) 0.2778(3) 0.080(2) Uiso 0.50 1 d P D 1
C85 C -0.0843(6) 0.4260(6) 0.3014(4) 0.093(3) Uiso 0.50 1 d P D 1
H85 H -0.0806 0.4269 0.3330 0.111 Uiso 0.50 1 calc PR D 1
C86 C -0.1563(8) 0.3799(7) 0.2771(4) 0.107(3) Uiso 0.50 1 d P D 1
H86 H -0.2020 0.3499 0.2924 0.128 Uiso 0.50 1 calc PR D 1
C87 C 0.0624(8) 0.5165(8) 0.3040(4) 0.120(4) Uiso 0.50 1 d P D 1
H871 H 0.0856 0.5658 0.2925 0.180 Uiso 0.50 1 calc PR D 1
H872 H 0.1029 0.4893 0.3008 0.180 Uiso 0.50 1 calc PR D 1
H873 H 0.0502 0.5239 0.3356 0.180 Uiso 0.50 1 calc PR D 1
C91 C 0.1224(6) 0.3681(6) 0.2731(3) 0.086(2) Uiso 0.50 1 d P E 2
H91 H 0.1161 0.3308 0.2932 0.103 Uiso 0.50 1 calc PR E 2
C92 C 0.0535(6) 0.3811(6) 0.2572(3) 0.087(2) Uiso 0.50 1 d P E 2
H92 H 0.0001 0.3509 0.2656 0.104 Uiso 0.50 1 calc PR E 2
C93 C 0.0583(5) 0.4352(5) 0.2300(3) 0.076(2) Uiso 0.50 1 d P E 2
C94 C 0.1381(5) 0.4789(5) 0.2197(3) 0.074(2) Uiso 0.50 1 d P E 2
H94 H 0.1434 0.5190 0.2017 0.088 Uiso 0.50 1 calc PR E 2
C95 C 0.2078(5) 0.4674(5) 0.2337(2) 0.0621(17) Uiso 0.50 1 d P E 2
H95 H 0.2609 0.4986 0.2256 0.074 Uiso 0.50 1 calc PR E 2
C96 C 0.2010(6) 0.4081(5) 0.2605(3) 0.074(2) Uiso 0.50 1 d P E 2
H96 H 0.2488 0.3964 0.2695 0.089 Uiso 0.50 1 calc PR E 2
C97 C -0.0193(8) 0.4519(7) 0.2090(5) 0.110(3) Uiso 0.50 1 d P E 2
H971 H -0.0696 0.4271 0.2249 0.165 Uiso 0.50 1 calc PR E 2
H972 H -0.0271 0.4323 0.1773 0.165 Uiso 0.50 1 calc PR E 2
H973 H -0.0091 0.5065 0.2119 0.165 Uiso 0.50 1 calc PR E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16A C11A O1A 118.0(2) . . ?
C16A C11A C12A 121.7(3) . . ?
O1A C11A C12A 120.3(3) . . ?
C13A C12A C11A 117.2(3) . . ?
C13A C12A C1A 120.6(2) . . ?
C11A C12A C1A 122.2(2) . . ?
C14A C13A C12A 123.4(3) . . ?
C13A C14A C15A 116.6(3) . . ?
C13A C14A C10A 120.3(3) . . ?
C15A C14A C10A 123.1(3) . . ?
C14A C15A C16A 122.5(3) . . ?
C11A C16A C15A 118.4(3) . . ?
C11A C16A C7A 121.2(3) . . ?
C15A C16A C7A 120.3(3) . . ?
C17A C10A C18A 109.1(3) . . ?
C17A C10A C14A 111.9(3) . . ?
C18A C10A C14A 108.0(3) . . ?
C17A C10A C19A 108.3(3) . . ?
C18A C10A C19A 108.8(3) . . ?
C14A C10A C19A 110.8(3) . . ?
C26A C1A C12A 115.0(2) . . ?
O2A C21A C22A 121.3(3) . . ?
O2A C21A C26A 117.5(3) . . ?
C22A C21A C26A 121.2(3) . . ?
C21A C22A C23A 118.6(3) . . ?
C21A C22A C2A 121.9(2) . . ?
C23A C22A C2A 119.5(3) . . ?
C24A C23A C22A 122.2(3) . . ?
C23A C24A C25A 117.1(3) . . ?
C23A C24A C20A 122.4(3) . . ?
C25A C24A C20A 120.5(3) . . ?
C26A C25A C24A 122.8(3) . . ?
C25A C26A C21A 118.1(3) . . ?
C25A C26A C1A 120.6(3) . . ?
C21A C26A C1A 121.3(2) . . ?
C27A C20A C28A 113.2(4) . . ?
C27A C20A C24A 113.0(3) . . ?
C28A C20A C24A 109.6(3) . . ?
C27A C20A C29A 104.8(4) . . ?
C28A C20A C29A 107.8(4) . . ?
C24A C20A C29A 108.2(3) . . ?
C36A C2A C22A 114.5(2) . . ?
O3A C31A C32A 119.8(3) . . ?
O3A C31A C36A 118.8(3) . . ?
C32A C31A C36A 121.4(3) . . ?
C33A C32A C31A 118.0(3) . . ?
C33A C32A C3A 120.3(3) . . ?
C31A C32A C3A 121.7(3) . . ?
C32A C33A C34A 122.7(3) . . ?
C35A C34A C33A 117.0(3) . . ?
C35A C34A C30A 123.2(3) . . ?
C33A C34A C30A 119.9(3) . . ?
C34A C35A C36A 122.5(3) . . ?
C35A C36A C31A 118.3(3) . . ?
C35A C36A C2A 120.6(3) . . ?
C31A C36A C2A 121.1(3) . . ?
C37A C30A C39A 108.6(3) . . ?
C37A C30A C34A 112.0(3) . . ?
C39A C30A C34A 109.8(2) . . ?
C37A C30A C38A 107.7(3) . . ?
C39A C30A C38A 109.7(3) . . ?
C34A C30A C38A 109.0(2) . . ?
C46A C3A C32A 112.8(2) . . ?
O4A C41A C46A 118.1(3) . . ?
O4A C41A C42A 120.6(3) . . ?
C46A C41A C42A 121.2(3) . . ?
C43A C42A C41A 117.8(3) . . ?
C43A C42A C4A 120.8(3) . . ?
C41A C42A C4A 121.4(3) . . ?
C42A C43A C44A 123.2(3) . . ?
C43A C44A C45A 116.6(3) . . ?
C43A C44A C40A 120.9(3) . . ?
C45A C44A C40A 122.5(3) . . ?
C46A C45A C44A 122.6(3) . . ?
C45A C46A C41A 118.5(3) . . ?
C45A C46A C3A 120.9(3) . . ?
C41A C46A C3A 120.6(3) . . ?
C48A C40A C47A 111.7(6) . . ?
C48A C40A C44A 111.6(4) . . ?
C47A C40A C44A 113.1(3) . . ?
C48A C40A C49A 104.4(6) . . ?
C47A C40A C49A 108.4(5) . . ?
C44A C40A C49A 107.2(3) . . ?
C56A C4A C42A 115.0(3) . . ?
O5A C51A C52A 121.4(3) . . ?
O5A C51A C56A 117.1(3) . . ?
C52A C51A C56A 121.4(3) . . ?
C51A C52A C53A 117.8(3) . . ?
C51A C52A C5A 121.6(3) . . ?
C53A C52A C5A 120.5(3) . . ?
C54A C53A C52A 123.1(3) . . ?
C55A C54A C53A 116.8(3) . . ?
C55A C54A C50A 120.6(3) . . ?
C53A C54A C50A 122.6(3) . . ?
C54A C55A C56A 123.0(3) . . ?
C55A C56A C51A 117.9(3) . . ?
C55A C56A C4A 120.5(3) . . ?
C51A C56A C4A 121.7(3) . . ?
C58A C50A C57A 109.9(4) . . ?
C58A C50A C59A 110.4(4) . . ?
C57A C50A C59A 106.3(3) . . ?
C58A C50A C54A 107.2(3) . . ?
C57A C50A C54A 112.6(3) . . ?
C59A C50A C54A 110.6(3) . . ?
C52A C5A C66A 117.1(3) . . ?
O6A C61A C66A 117.8(3) . . ?
O6A C61A C62A 120.7(3) . . ?
C66A C61A C62A 121.5(3) . . ?
C63A C62A C61A 117.4(3) . . ?
C63A C62A C6A 121.8(3) . . ?
C61A C62A C6A 120.7(3) . . ?
C62A C63A C64A 122.8(3) . . ?
C65A C64A C63A 117.2(3) . . ?
C65A C64A C60A 122.9(3) . . ?
C63A C64A C60A 119.8(3) . . ?
C64A C65A C66A 122.4(3) . . ?
C65A C66A C61A 118.5(3) . . ?
C65A C66A C5A 120.2(3) . . ?
C61A C66A C5A 121.2(3) . . ?
C69A C60A C67A 110.6(4) . . ?
C69A C60A C64A 109.6(4) . . ?
C67A C60A C64A 112.0(4) . . ?
C69A C60A C68A 109.3(5) . . ?
C67A C60A C68A 106.6(4) . . ?
C64A C60A C68A 108.7(4) . . ?
C62A C6A C76A 113.7(3) . . ?
O7A C71A C76A 117.2(3) . . ?
O7A C71A C72A 121.0(3) . . ?
C76A C71A C72A 121.8(3) . . ?
C73A C72A C71A 118.0(3) . . ?
C73A C72A C7A 119.8(3) . . ?
C71A C72A C7A 122.2(3) . . ?
C72A C73A C74A 123.1(4) . . ?
C73A C74A C75A 116.6(3) . . ?
C73A C74A C70A 121.6(4) . . ?
C75A C74A C70A 121.8(4) . . ?
C76A C75A C74A 123.0(3) . . ?
C75A C76A C71A 117.5(3) . . ?
C75A C76A C6A 119.6(3) . . ?
C71A C76A C6A 122.9(3) . . ?
C77A C70A C78A 109.2(6) . . ?
C77A C70A C74A 113.7(4) . . ?
C78A C70A C74A 108.6(4) . . ?
C77A C70A C79A 109.4(6) . . ?
C78A C70A C79A 105.6(6) . . ?
C74A C70A C79A 110.1(5) . . ?
C16A C7A C72A 113.7(2) . . ?
O1B C11B C12B 120.4(2) . . ?
O1B C11B C16B 118.2(2) . . ?
C12B C11B C16B 121.4(3) . . ?
C11B C12B C13B 118.1(3) . . ?
C11B C12B C1B 122.2(2) . . ?
C13B C12B C1B 119.7(2) . . ?
C14B C13B C12B 122.3(3) . . ?
C13B C14B C15B 117.0(3) . . ?
C13B C14B C10B 122.6(3) . . ?
C15B C14B C10B 120.4(3) . . ?
C16B C15B C14B 122.8(3) . . ?
C15B C16B C11B 118.0(3) . . ?
C15B C16B C7B 120.8(3) . . ?
C11B C16B C7B 121.2(3) . . ?
C18B C10B C17B 108.5(3) . . ?
C18B C10B C19B 110.1(3) . . ?
C17B C10B C19B 107.9(3) . . ?
C18B C10B C14B 109.2(3) . . ?
C17B C10B C14B 112.0(3) . . ?
C19B C10B C14B 109.2(3) . . ?
C26B C1B C12B 115.2(2) . . ?
O2B C21B C26B 117.3(3) . . ?
O2B C21B C22B 121.3(3) . . ?
C26B C21B C22B 121.5(3) . . ?
C23B C22B C21B 117.9(3) . . ?
C23B C22B C2B 120.2(3) . . ?
C21B C22B C2B 121.9(3) . . ?
C24B C23B C22B 122.9(3) . . ?
C23B C24B C25B 117.2(3) . . ?
C23B C24B C20B 121.8(3) . . ?
C25B C24B C20B 121.0(3) . . ?
C26B C25B C24B 122.1(3) . . ?
C25B C26B C21B 118.4(3) . . ?
C25B C26B C1B 120.2(2) . . ?
C21B C26B C1B 121.3(2) . . ?
C27B C20B C28B 110.1(5) . . ?
C27B C20B C29B 106.9(5) . . ?
C28B C20B C29B 109.7(3) . . ?
C27B C20B C24B 111.4(3) . . ?
C28B C20B C24B 107.7(3) . . ?
C29B C20B C24B 111.0(3) . . ?
C36B C2B C22B 113.9(2) . . ?
O3B C31B C36B 118.2(3) . . ?
O3B C31B C32B 119.8(3) . . ?
C36B C31B C32B 121.9(3) . . ?
C33B C32B C31B 118.0(3) . . ?
C33B C32B C3B 119.9(3) . . ?
C31B C32B C3B 121.9(3) . . ?
C32B C33B C34B 122.1(3) . . ?
C35B C34B C33B 117.5(3) . . ?
C35B C34B C30B 123.0(3) . . ?
C33B C34B C30B 119.5(3) . . ?
C34B C35B C36B 122.6(3) . . ?
C31B C36B C35B 117.9(3) . . ?
C31B C36B C2B 121.2(3) . . ?
C35B C36B C2B 120.9(3) . . ?
C38B C30B C37B 108.7(3) . . ?
C38B C30B C39B 109.8(3) . . ?
C37B C30B C39B 107.7(3) . . ?
C38B C30B C34B 109.5(2) . . ?
C37B C30B C34B 111.9(3) . . ?
C39B C30B C34B 109.4(3) . . ?
C46B C3B C32B 116.8(2) . . ?
O4B C41B C46B 118.9(3) . . ?
O4B C41B C42B 119.4(3) . . ?
C46B C41B C42B 121.7(3) . . ?
C43B C42B C41B 118.0(3) . . ?
C43B C42B C4B 120.5(3) . . ?
C41B C42B C4B 121.5(3) . . ?
C42B C43B C44B 123.1(3) . . ?
C43B C44B C45B 115.9(3) . . ?
C43B C44B C40B 121.8(3) . . ?
C45B C44B C40B 122.2(3) . . ?
C46B C45B C44B 123.2(3) . . ?
C45B C46B C41B 118.0(3) . . ?
C45B C46B C3B 120.0(3) . . ?
C41B C46B C3B 121.9(3) . . ?
C48" C40B C49" 130.1(7) . . ?
C48" C40B C48B 132.5(7) . . ?
C49" C40B C48B 41.5(5) . . ?
C48" C40B C44B 109.1(5) . . ?
C49" C40B C44B 104.4(4) . . ?
C48B C40B C44B 118.2(6) . . ?
C48" C40B C49B 57.5(7) . . ?
C49" C40B C49B 137.2(7) . . ?
C48B C40B C49B 99.1(8) . . ?
C44B C40B C49B 111.3(6) . . ?
C48" C40B C47" 102.2(7) . . ?
C49" C40B C47" 103.2(6) . . ?
C48B C40B C47" 61.9(6) . . ?
C44B C40B C47" 105.5(5) . . ?
C49B C40B C47" 45.3(6) . . ?
C48" C40B C47B 41.8(5) . . ?
C49" C40B C47B 90.1(6) . . ?
C48B C40B C47B 112.9(7) . . ?
C44B C40B C47B 116.8(5) . . ?
C49B C40B C47B 94.2(8) . . ?
C47" C40B C47B 130.7(7) . . ?
C42B C4B C56B 113.0(3) . . ?
O5B C51B C56B 117.3(3) . . ?
O5B C51B C52B 121.3(3) . . ?
C56B C51B C52B 121.4(3) . . ?
C53B C52B C51B 117.4(3) . . ?
C53B C52B C5B 119.4(3) . . ?
C51B C52B C5B 123.0(3) . . ?
C52B C53B C54B 123.3(3) . . ?
C55B C54B C53B 116.7(3) . . ?
C55B C54B C50B 120.5(3) . . ?
C53B C54B C50B 122.8(3) . . ?
C56B C55B C54B 122.5(3) . . ?
C55B C56B C51B 118.7(3) . . ?
C55B C56B C4B 119.5(3) . . ?
C51B C56B C4B 121.8(3) . . ?
C57" C50B C59B 125.9(7) . . ?
C57" C50B C58" 116.9(8) . . ?
C59B C50B C58" 59.1(6) . . ?
C57" C50B C57B 31.1(5) . . ?
C59B C50B C57B 112.8(5) . . ?
C58" C50B C57B 139.5(6) . . ?
C57" C50B C54B 116.2(6) . . ?
C59B C50B C54B 114.1(4) . . ?
C58" C50B C54B 110.6(6) . . ?
C57B C50B C54B 108.4(4) . . ?
C57" C50B C58B 78.8(6) . . ?
C59B C50B C58B 105.4(4) . . ?
C58" C50B C58B 48.6(5) . . ?
C57B C50B C58B 109.7(4) . . ?
C54B C50B C58B 106.1(3) . . ?
C57" C50B C59" 104.7(7) . . ?
C59B C50B C59" 38.6(5) . . ?
C58" C50B C59" 97.1(7) . . ?
C57B C50B C59" 79.9(5) . . ?
C54B C50B C59" 109.1(5) . . ?
C58B C50B C59" 138.1(5) . . ?
C66B C5B C52B 119.7(2) . . ?
C66B C61B O6B 117.2(3) . . ?
C66B C61B C62B 122.4(3) . . ?
O6B C61B C62B 120.4(2) . . ?
C61B C62B C63B 117.0(3) . . ?
C61B C62B C6B 122.2(3) . . ?
C63B C62B C6B 120.7(3) . . ?
C62B C63B C64B 123.0(3) . . ?
C65B C64B C63B 117.3(3) . . ?
C65B C64B C60B 122.6(3) . . ?
C63B C64B C60B 120.1(3) . . ?
C64B C65B C66B 122.1(3) . . ?
C61B C66B C65B 118.0(3) . . ?
C61B C66B C5B 121.3(2) . . ?
C65B C66B C5B 120.5(2) . . ?
C69B C60B C67B 109.6(3) . . ?
C69B C60B C68B 108.6(3) . . ?
C67B C60B C68B 107.8(2) . . ?
C69B C60B C64B 109.0(2) . . ?
C67B C60B C64B 111.9(3) . . ?
C68B C60B C64B 109.8(2) . . ?
C62B C6B C76B 115.1(2) . . ?
O7B C71B C76B 119.0(3) . . ?
O7B C71B C72B 120.0(3) . . ?
C76B C71B C72B 121.0(3) . . ?
C73B C72B C71B 118.3(3) . . ?
C73B C72B C7B 120.2(3) . . ?
C71B C72B C7B 121.5(3) . . ?
C72B C73B C74B 122.9(3) . . ?
C75B C74B C73B 116.8(3) . . ?
C75B C74B C70B 123.5(3) . . ?
C73B C74B C70B 119.7(3) . . ?
C74B C75B C76B 122.8(3) . . ?
C75B C76B C71B 118.1(3) . . ?
C75B C76B C6B 120.1(3) . . ?
C71B C76B C6B 121.8(3) . . ?
C77B C70B C79B 108.8(3) . . ?
C77B C70B C74B 111.9(3) . . ?
C79B C70B C74B 110.3(3) . . ?
C77B C70B C78B 106.8(3) . . ?
C79B C70B C78B 109.6(3) . . ?
C74B C70B C78B 109.3(3) . . ?
C16B C7B C72B 114.0(2) . . ?
C12 C11 C16 120.9(5) . . ?
C11 C12 C13 120.9(5) . . ?
C12 C13 C14 119.4(4) . . ?
C15 C14 C13 116.2(4) . . ?
C15 C14 C17 121.2(5) . . ?
C13 C14 C17 122.6(5) . . ?
C16 C15 C14 120.9(4) . . ?
C11 C16 C15 121.8(4) . . ?
C22 C21 C26 118.8(6) . . ?
C21 C22 C23 119.9(5) . . ?
C24 C23 C22 120.9(5) . . ?
C23 C24 C25 118.2(6) . . ?
C23 C24 C27 119.5(5) . . ?
C25 C24 C27 122.2(6) . . ?
C26 C25 C24 121.4(6) . . ?
C25 C26 C21 120.7(6) . . ?
C32 C31 C36 117.5(5) . . ?
C31 C32 C33 121.3(5) . . ?
C34 C33 C32 120.7(4) . . ?
C33 C34 C35 117.8(5) . . ?
C33 C34 C37 121.7(5) . . ?
C35 C34 C37 120.5(5) . . ?
C36 C35 C34 121.7(5) . . ?
C35 C36 C31 120.9(5) . . ?
C46 C41 C42 117.7(5) . . ?
C43 C42 C41 122.5(5) . . ?
C42 C43 C44 118.5(5) . . ?
C45 C44 C43 119.0(5) . . ?
C45 C44 C47 121.1(5) . . ?
C43 C44 C47 119.7(5) . . ?
C44 C45 C46 121.1(5) . . ?
C41 C46 C45 120.9(5) . . ?
C56 C51 C52 119.1(4) . . ?
C53 C52 C51 120.4(4) . . ?
C54 C53 C52 120.8(4) . . ?
C53 C54 C55 117.9(4) . . ?
C53 C54 C57 121.4(4) . . ?
C55 C54 C57 120.7(4) . . ?
C56 C55 C54 121.7(4) . . ?
C55 C56 C51 120.1(4) . . ?
C66 C61 C62 120.4(5) . . ?
C63 C62 C61 119.3(4) . . ?
C62 C63 C64 120.8(5) . . ?
C65 C64 C63 117.7(5) . . ?
C65 C64 C67 121.9(5) . . ?
C63 C64 C67 120.3(5) . . ?
C64 C65 C66 121.8(5) . . ?
C61 C66 C65 120.0(5) . . ?
C76 C71 C72 121.5(8) . . ?
C73 C72 C71 120.2(8) . . ?
C72 C73 C74 121.9(9) . . ?
C75 C74 C73 117.0(7) . . ?
C75 C74 C77 122.2(7) . . ?
C73 C74 C77 120.8(7) . . ?
C76 C75 C74 120.1(7) . . ?
C71 C76 C75 118.9(8) . . ?
C86 C81 C82 121.5(11) . . ?
C81 C82 C83 117.1(9) . . ?
C84 C83 C82 122.6(9) . . ?
C83 C84 C85 119.1(9) . . ?
C83 C84 C87 122.5(10) . . ?
C85 C84 C87 118.3(9) . . ?
C86 C85 C84 118.9(10) . . ?
C81 C86 C85 120.6(12) . . ?
C92 C91 C96 121.0(10) . . ?
C93 C92 C91 122.4(10) . . ?
C92 C93 C94 116.5(8) . . ?
C92 C93 C97 125.1(9) . . ?
C94 C93 C97 118.4(8) . . ?
C95 C94 C93 123.5(8) . . ?
C94 C95 C96 119.1(8) . . ?
C91 C96 C95 117.4(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C11A 1.390(3) . ?
C11A C16A 1.380(4) . ?
C11A C12A 1.400(4) . ?
C12A C13A 1.392(4) . ?
C12A C1A 1.512(4) . ?
C13A C14A 1.389(4) . ?
C14A C15A 1.393(4) . ?
C14A C10A 1.535(4) . ?
C15A C16A 1.394(4) . ?
C16A C7A 1.521(4) . ?
C10A C17A 1.521(5) . ?
C10A C18A 1.534(5) . ?
C10A C19A 1.542(5) . ?
C1A C26A 1.511(4) . ?
O2A C21A 1.382(3) . ?
C21A C22A 1.384(4) . ?
C21A C26A 1.400(4) . ?
C22A C23A 1.393(4) . ?
C22A C2A 1.521(4) . ?
C23A C24A 1.390(4) . ?
C24A C25A 1.392(4) . ?
C24A C20A 1.533(4) . ?
C25A C26A 1.382(4) . ?
C20A C27A 1.498(5) . ?
C20A C28A 1.510(6) . ?
C20A C29A 1.567(6) . ?
C2A C36A 1.513(4) . ?
O3A C31A 1.387(3) . ?
C31A C32A 1.395(4) . ?
C31A C36A 1.395(4) . ?
C32A C33A 1.383(4) . ?
C32A C3A 1.523(4) . ?
C33A C34A 1.404(4) . ?
C34A C35A 1.387(4) . ?
C34A C30A 1.536(4) . ?
C35A C36A 1.390(4) . ?
C30A C37A 1.531(5) . ?
C30A C39A 1.533(5) . ?
C30A C38A 1.541(4) . ?
C3A C46A 1.519(4) . ?
O4A C41A 1.372(4) . ?
C41A C46A 1.388(4) . ?
C41A C42A 1.399(4) . ?
C42A C43A 1.387(5) . ?
C42A C4A 1.523(5) . ?
C43A C44A 1.388(5) . ?
C44A C45A 1.399(4) . ?
C44A C40A 1.531(5) . ?
C45A C46A 1.384(5) . ?
C40A C48A 1.460(7) . ?
C40A C47A 1.485(7) . ?
C40A C49A 1.556(7) . ?
C4A C56A 1.511(4) . ?
O5A C51A 1.383(3) . ?
C51A C52A 1.390(4) . ?
C51A C56A 1.394(5) . ?
C52A C53A 1.392(4) . ?
C52A C5A 1.514(5) . ?
C53A C54A 1.386(5) . ?
C54A C55A 1.383(4) . ?
C54A C50A 1.540(4) . ?
C55A C56A 1.394(4) . ?
C50A C58A 1.516(6) . ?
C50A C57A 1.519(6) . ?
C50A C59A 1.525(6) . ?
C5A C66A 1.522(5) . ?
O6A C61A 1.377(4) . ?
C61A C66A 1.394(4) . ?
C61A C62A 1.397(5) . ?
C62A C63A 1.384(5) . ?
C62A C6A 1.513(5) . ?
C63A C64A 1.403(5) . ?
C64A C65A 1.379(5) . ?
C64A C60A 1.533(5) . ?
C65A C66A 1.384(5) . ?
C60A C69A 1.504(7) . ?
C60A C67A 1.530(7) . ?
C60A C68A 1.537(8) . ?
C6A C76A 1.515(5) . ?
O7A C71A 1.386(4) . ?
C71A C76A 1.392(5) . ?
C71A C72A 1.395(5) . ?
C72A C73A 1.381(5) . ?
C72A C7A 1.524(4) . ?
C73A C74A 1.392(5) . ?
C74A C75A 1.395(6) . ?
C74A C70A 1.532(6) . ?
C75A C76A 1.391(5) . ?
C70A C77A 1.464(8) . ?
C70A C78A 1.523(8) . ?
C70A C79A 1.549(10) . ?
O1B C11B 1.381(3) . ?
C11B C12B 1.391(4) . ?
C11B C16B 1.393(4) . ?
C12B C13B 1.393(4) . ?
C12B C1B 1.520(4) . ?
C13B C14B 1.389(4) . ?
C14B C15B 1.395(4) . ?
C14B C10B 1.541(4) . ?
C15B C16B 1.384(4) . ?
C16B C7B 1.516(4) . ?
C10B C18B 1.524(5) . ?
C10B C17B 1.528(5) . ?
C10B C19B 1.533(5) . ?
C1B C26B 1.512(4) . ?
O2B C21B 1.383(3) . ?
C21B C26B 1.389(4) . ?
C21B C22B 1.394(4) . ?
C22B C23B 1.387(4) . ?
C22B C2B 1.520(4) . ?
C23B C24B 1.386(4) . ?
C24B C25B 1.397(4) . ?
C24B C20B 1.533(4) . ?
C25B C26B 1.388(4) . ?
C20B C27B 1.512(6) . ?
C20B C28B 1.512(5) . ?
C20B C29B 1.525(6) . ?
C2B C36B 1.508(5) . ?
O3B C31B 1.381(4) . ?
C31B C36B 1.387(4) . ?
C31B C32B 1.393(5) . ?
C32B C33B 1.387(4) . ?
C32B C3B 1.523(4) . ?
C33B C34B 1.403(4) . ?
C34B C35B 1.377(4) . ?
C34B C30B 1.544(4) . ?
C35B C36B 1.395(4) . ?
C30B C38B 1.525(5) . ?
C30B C37B 1.528(5) . ?
C30B C39B 1.535(5) . ?
C3B C46B 1.518(4) . ?
O4B C41B 1.381(4) . ?
C41B C46B 1.386(5) . ?
C41B C42B 1.391(4) . ?
C42B C43B 1.387(5) . ?
C42B C4B 1.516(5) . ?
C43B C44B 1.393(5) . ?
C44B C45B 1.404(4) . ?
C44B C40B 1.510(6) . ?
C45B C46B 1.381(5) . ?
C40B C48" 1.431(11) . ?
C40B C49" 1.459(9) . ?
C40B C48B 1.505(12) . ?
C40B C49B 1.543(15) . ?
C40B C47" 1.606(12) . ?
C40B C47B 1.616(13) . ?
C4B C56B 1.522(4) . ?
O5B C51B 1.386(3) . ?
C51B C56B 1.391(4) . ?
C51B C52B 1.395(4) . ?
C52B C53B 1.394(4) . ?
C52B C5B 1.530(4) . ?
C53B C54B 1.394(4) . ?
C54B C55B 1.390(4) . ?
C54B C50B 1.531(4) . ?
C55B C56B 1.386(4) . ?
C50B C57" 1.429(13) . ?
C50B C59B 1.475(8) . ?
C50B C58" 1.504(13) . ?
C50B C57B 1.526(8) . ?
C50B C58B 1.588(7) . ?
C50B C59" 1.605(12) . ?
C5B C66B 1.522(4) . ?
O6B C61B 1.391(3) . ?
C61B C66B 1.386(4) . ?
C61B C62B 1.391(4) . ?
C62B C63B 1.392(4) . ?
C62B C6B 1.521(4) . ?
C63B C64B 1.393(4) . ?
C64B C65B 1.386(4) . ?
C64B C60B 1.545(4) . ?
C65B C66B 1.396(4) . ?
C60B C69B 1.526(5) . ?
C60B C67B 1.531(4) . ?
C60B C68B 1.540(4) . ?
C6B C76B 1.523(4) . ?
O7B C71B 1.375(4) . ?
C71B C76B 1.394(4) . ?
C71B C72B 1.401(4) . ?
C72B C73B 1.372(4) . ?
C72B C7B 1.527(4) . ?
C73B C74B 1.401(4) . ?
C74B C75B 1.386(4) . ?
C74B C70B 1.532(4) . ?
C75B C76B 1.392(4) . ?
C70B C77B 1.516(5) . ?
C70B C79B 1.521(5) . ?
C70B C78B 1.536(5) . ?
C11 C12 1.336(7) . ?
C11 C16 1.341(7) . ?
C12 C13 1.384(7) . ?
C13 C14 1.435(7) . ?
C14 C15 1.407(6) . ?
C14 C17 1.475(7) . ?
C15 C16 1.346(6) . ?
C21 C22 1.310(7) . ?
C21 C26 1.435(9) . ?
C22 C23 1.458(7) . ?
C23 C24 1.305(7) . ?
C24 C25 1.432(7) . ?
C24 C27 1.464(8) . ?
C25 C26 1.305(9) . ?
C31 C32 1.328(7) . ?
C31 C36 1.412(8) . ?
C32 C33 1.431(7) . ?
C33 C34 1.340(7) . ?
C34 C35 1.387(6) . ?
C34 C37 1.479(7) . ?
C35 C36 1.352(8) . ?
C41 C46 1.298(7) . ?
C41 C42 1.416(8) . ?
C42 C43 1.344(7) . ?
C43 C44 1.406(7) . ?
C44 C45 1.326(7) . ?
C44 C47 1.450(7) . ?
C45 C46 1.425(7) . ?
C51 C56 1.375(7) . ?
C51 C52 1.387(7) . ?
C52 C53 1.384(6) . ?
C53 C54 1.375(5) . ?
C54 C55 1.391(5) . ?
C54 C57 1.489(5) . ?
C55 C56 1.372(6) . ?
C61 C66 1.335(7) . ?
C61 C62 1.385(7) . ?
C62 C63 1.378(7) . ?
C63 C64 1.383(7) . ?
C64 C65 1.363(8) . ?
C64 C67 1.513(8) . ?
C65 C66 1.378(8) . ?
C71 C76 1.333(11) . ?
C71 C72 1.382(11) . ?
C72 C73 1.285(12) . ?
C73 C74 1.408(10) . ?
C74 C75 1.391(11) . ?
C74 C77 1.515(12) . ?
C75 C76 1.387(11) . ?
C81 C86 1.318(14) . ?
C81 C82 1.391(14) . ?
C82 C83 1.430(13) . ?
C83 C84 1.292(12) . ?
C84 C85 1.428(13) . ?
C84 C87 1.503(15) . ?
C85 C86 1.401(15) . ?
C91 C92 1.362(13) . ?
C91 C96 1.378(14) . ?
C92 C93 1.350(13) . ?
C93 C94 1.391(12) . ?
C93 C97 1.589(14) . ?
C94 C95 1.341(11) . ?
C95 C96 1.415(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1A O2A 0.84 1.81 2.642(3) 172.9 .
O2A H2A O3A 0.84 1.81 2.650(3) 173.8 .
O3A H3A O4A 0.84 1.86 2.632(3) 153.1 .
O4A H4A O5A 0.84 1.80 2.625(3) 165.2 .
O5A H5A O6A 0.84 1.90 2.682(3) 155.0 .
O6A H6A O7A 0.84 1.87 2.689(3) 166.1 .
O7A H7A O1A 0.84 1.93 2.751(3) 165.0 .
O1B H1B O2B 0.84 1.81 2.645(3) 174.1 .
O2B H2B O3B 0.84 1.79 2.615(3) 167.0 .
O3B H3B O4B 0.84 1.78 2.590(3) 161.5 .
O4B H4B O5B 0.84 1.80 2.633(3) 169.8 .
O5B H5B O6B 0.84 1.83 2.621(3) 157.1 .
O6B H6B O7B 0.84 1.79 2.629(3) 179.0 .
O7B H7B O1B 0.84 1.84 2.670(3) 171.2 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16A C11A C12A C13A 4.3(4) . . . . ?
O1A C11A C12A C13A -176.7(2) . . . . ?
C16A C11A C12A C1A -173.3(3) . . . . ?
O1A C11A C12A C1A 5.7(4) . . . . ?
C11A C12A C13A C14A -2.3(4) . . . . ?
C1A C12A C13A C14A 175.3(3) . . . . ?
C12A C13A C14A C15A -1.1(4) . . . . ?
C12A C13A C14A C10A 177.9(3) . . . . ?
C13A C14A C15A C16A 2.7(4) . . . . ?
C10A C14A C15A C16A -176.3(3) . . . . ?
O1A C11A C16A C15A 178.1(2) . . . . ?
C12A C11A C16A C15A -2.9(4) . . . . ?
O1A C11A C16A C7A -2.7(4) . . . . ?
C12A C11A C16A C7A 176.3(3) . . . . ?
C14A C15A C16A C11A -0.8(4) . . . . ?
C14A C15A C16A C7A -179.9(3) . . . . ?
C13A C14A C10A C17A 174.6(3) . . . . ?
C15A C14A C10A C17A -6.5(4) . . . . ?
C13A C14A C10A C18A -65.4(3) . . . . ?
C15A C14A C10A C18A 113.5(3) . . . . ?
C13A C14A C10A C19A 53.7(4) . . . . ?
C15A C14A C10A C19A -127.5(3) . . . . ?
C13A C12A C1A C26A 85.2(3) . . . . ?
C11A C12A C1A C26A -97.3(3) . . . . ?
O2A C21A C22A C23A 179.3(3) . . . . ?
C26A C21A C22A C23A -1.0(4) . . . . ?
O2A C21A C22A C2A -1.2(4) . . . . ?
C26A C21A C22A C2A 178.5(3) . . . . ?
C21A C22A C23A C24A 0.3(5) . . . . ?
C2A C22A C23A C24A -179.3(3) . . . . ?
C22A C23A C24A C25A 0.4(5) . . . . ?
C22A C23A C24A C20A -178.6(3) . . . . ?
C23A C24A C25A C26A -0.3(4) . . . . ?
C20A C24A C25A C26A 178.7(3) . . . . ?
C24A C25A C26A C21A -0.4(4) . . . . ?
C24A C25A C26A C1A -179.0(3) . . . . ?
O2A C21A C26A C25A -179.2(3) . . . . ?
C22A C21A C26A C25A 1.0(4) . . . . ?
O2A C21A C26A C1A -0.6(4) . . . . ?
C22A C21A C26A C1A 179.6(3) . . . . ?
C12A C1A C26A C25A -96.8(3) . . . . ?
C12A C1A C26A C21A 84.6(3) . . . . ?
C23A C24A C20A C27A -12.6(5) . . . . ?
C25A C24A C20A C27A 168.4(4) . . . . ?
C23A C24A C20A C28A 114.6(4) . . . . ?
C25A C24A C20A C28A -64.3(4) . . . . ?
C23A C24A C20A C29A -128.1(4) . . . . ?
C25A C24A C20A C29A 52.9(4) . . . . ?
C21A C22A C2A C36A 89.7(3) . . . . ?
C23A C22A C2A C36A -90.8(3) . . . . ?
O3A C31A C32A C33A 178.6(2) . . . . ?
C36A C31A C32A C33A -2.0(4) . . . . ?
O3A C31A C32A C3A -2.5(4) . . . . ?
C36A C31A C32A C3A 176.9(3) . . . . ?
C31A C32A C33A C34A -0.1(4) . . . . ?
C3A C32A C33A C34A -178.9(3) . . . . ?
C32A C33A C34A C35A 1.4(4) . . . . ?
C32A C33A C34A C30A -179.4(3) . . . . ?
C33A C34A C35A C36A -0.9(4) . . . . ?
C30A C34A C35A C36A -180.0(3) . . . . ?
C34A C35A C36A C31A -1.1(4) . . . . ?
C34A C35A C36A C2A 177.4(3) . . . . ?
O3A C31A C36A C35A -178.1(2) . . . . ?
C32A C31A C36A C35A 2.5(4) . . . . ?
O3A C31A C36A C2A 3.5(4) . . . . ?
C32A C31A C36A C2A -175.9(2) . . . . ?
C22A C2A C36A C35A 89.7(3) . . . . ?
C22A C2A C36A C31A -91.9(3) . . . . ?
C35A C34A C30A C37A 1.5(4) . . . . ?
C33A C34A C30A C37A -177.6(3) . . . . ?
C35A C34A C30A C39A -119.2(3) . . . . ?
C33A C34A C30A C39A 61.7(4) . . . . ?
C35A C34A C30A C38A 120.6(3) . . . . ?
C33A C34A C30A C38A -58.5(4) . . . . ?
C33A C32A C3A C46A 77.9(3) . . . . ?
C31A C32A C3A C46A -101.0(3) . . . . ?
O4A C41A C42A C43A 177.4(3) . . . . ?
C46A C41A C42A C43A -4.1(4) . . . . ?
O4A C41A C42A C4A -4.2(4) . . . . ?
C46A C41A C42A C4A 174.2(3) . . . . ?
C41A C42A C43A C44A 1.2(5) . . . . ?
C4A C42A C43A C44A -177.2(3) . . . . ?
C42A C43A C44A C45A 1.6(5) . . . . ?
C42A C43A C44A C40A -176.7(3) . . . . ?
C43A C44A C45A C46A -1.8(4) . . . . ?
C40A C44A C45A C46A 176.6(3) . . . . ?
C44A C45A C46A C41A -1.0(4) . . . . ?
C44A C45A C46A C3A 178.7(3) . . . . ?
O4A C41A C46A C45A -177.5(3) . . . . ?
C42A C41A C46A C45A 4.0(4) . . . . ?
O4A C41A C46A C3A 2.8(4) . . . . ?
C42A C41A C46A C3A -175.7(3) . . . . ?
C32A C3A C46A C45A -113.4(3) . . . . ?
C32A C3A C46A C41A 66.3(4) . . . . ?
C43A C44A C40A C48A -46.6(7) . . . . ?
C45A C44A C40A C48A 135.2(6) . . . . ?
C43A C44A C40A C47A -173.4(5) . . . . ?
C45A C44A C40A C47A 8.3(6) . . . . ?
C43A C44A C40A C49A 67.1(5) . . . . ?
C45A C44A C40A C49A -111.1(5) . . . . ?
C43A C42A C4A C56A -97.9(3) . . . . ?
C41A C42A C4A C56A 83.8(3) . . . . ?
O5A C51A C52A C53A -180.0(3) . . . . ?
C56A C51A C52A C53A -0.1(4) . . . . ?
O5A C51A C52A C5A 2.5(4) . . . . ?
C56A C51A C52A C5A -177.7(3) . . . . ?
C51A C52A C53A C54A -0.9(5) . . . . ?
C5A C52A C53A C54A 176.7(3) . . . . ?
C52A C53A C54A C55A 1.2(5) . . . . ?
C52A C53A C54A C50A -175.4(3) . . . . ?
C53A C54A C55A C56A -0.7(5) . . . . ?
C50A C54A C55A C56A 176.1(3) . . . . ?
C54A C55A C56A C51A -0.2(5) . . . . ?
C54A C55A C56A C4A 179.5(3) . . . . ?
O5A C51A C56A C55A -179.5(3) . . . . ?
C52A C51A C56A C55A 0.6(4) . . . . ?
O5A C51A C56A C4A 0.8(4) . . . . ?
C52A C51A C56A C4A -179.1(3) . . . . ?
C42A C4A C56A C55A 84.7(3) . . . . ?
C42A C4A C56A C51A -95.5(3) . . . . ?
C55A C54A C50A C58A -73.4(5) . . . . ?
C53A C54A C50A C58A 103.2(5) . . . . ?
C55A C54A C50A C57A 165.7(3) . . . . ?
C53A C54A C50A C57A -17.7(5) . . . . ?
C55A C54A C50A C59A 47.0(4) . . . . ?
C53A C54A C50A C59A -136.5(4) . . . . ?
C51A C52A C5A C66A -66.4(4) . . . . ?
C53A C52A C5A C66A 116.1(3) . . . . ?
O6A C61A C62A C63A -175.7(3) . . . . ?
C66A C61A C62A C63A 3.2(5) . . . . ?
O6A C61A C62A C6A 6.4(5) . . . . ?
C66A C61A C62A C6A -174.6(3) . . . . ?
C61A C62A C63A C64A -0.9(6) . . . . ?
C6A C62A C63A C64A 176.9(4) . . . . ?
C62A C63A C64A C65A -1.3(6) . . . . ?
C62A C63A C64A C60A 178.8(4) . . . . ?
C63A C64A C65A C66A 1.4(6) . . . . ?
C60A C64A C65A C66A -178.8(4) . . . . ?
C64A C65A C66A C61A 0.8(5) . . . . ?
C64A C65A C66A C5A -175.3(3) . . . . ?
O6A C61A C66A C65A 175.8(3) . . . . ?
C62A C61A C66A C65A -3.2(5) . . . . ?
O6A C61A C66A C5A -8.1(4) . . . . ?
C62A C61A C66A C5A 172.9(3) . . . . ?
C52A C5A C66A C65A -80.3(4) . . . . ?
C52A C5A C66A C61A 103.7(3) . . . . ?
C65A C64A C60A C69A -124.3(5) . . . . ?
C63A C64A C60A C69A 55.5(6) . . . . ?
C65A C64A C60A C67A -1.2(6) . . . . ?
C63A C64A C60A C67A 178.6(4) . . . . ?
C65A C64A C60A C68A 116.3(5) . . . . ?
C63A C64A C60A C68A -63.9(5) . . . . ?
C63A C62A C6A C76A -91.5(4) . . . . ?
C61A C62A C6A C76A 86.2(4) . . . . ?
O7A C71A C72A C73A 179.9(3) . . . . ?
C76A C71A C72A C73A -0.2(5) . . . . ?
O7A C71A C72A C7A 0.6(4) . . . . ?
C76A C71A C72A C7A -179.6(3) . . . . ?
C71A C72A C73A C74A -0.5(5) . . . . ?
C7A C72A C73A C74A 178.9(3) . . . . ?
C72A C73A C74A C75A 0.2(6) . . . . ?
C72A C73A C74A C70A 179.7(4) . . . . ?
C73A C74A C75A C76A 0.8(6) . . . . ?
C70A C74A C75A C76A -178.8(4) . . . . ?
C74A C75A C76A C71A -1.4(6) . . . . ?
C74A C75A C76A C6A -179.8(4) . . . . ?
O7A C71A C76A C75A -179.0(3) . . . . ?
C72A C71A C76A C75A 1.1(5) . . . . ?
O7A C71A C76A C6A -0.6(5) . . . . ?
C72A C71A C76A C6A 179.5(3) . . . . ?
C62A C6A C76A C75A 86.0(4) . . . . ?
C62A C6A C76A C71A -92.4(4) . . . . ?
C73A C74A C70A C77A 161.9(6) . . . . ?
C75A C74A C70A C77A -18.6(8) . . . . ?
C73A C74A C70A C78A -76.4(6) . . . . ?
C75A C74A C70A C78A 103.1(6) . . . . ?
C73A C74A C70A C79A 38.8(7) . . . . ?
C75A C74A C70A C79A -141.7(6) . . . . ?
C11A C16A C7A C72A 102.1(3) . . . . ?
C15A C16A C7A C72A -78.8(3) . . . . ?
C73A C72A C7A C16A 102.9(3) . . . . ?
C71A C72A C7A C16A -77.8(4) . . . . ?
O1B C11B C12B C13B -175.8(2) . . . . ?
C16B C11B C12B C13B 6.1(4) . . . . ?
O1B C11B C12B C1B 4.6(4) . . . . ?
C16B C11B C12B C1B -173.5(3) . . . . ?
C11B C12B C13B C14B -1.8(4) . . . . ?
C1B C12B C13B C14B 177.8(3) . . . . ?
C12B C13B C14B C15B -3.0(4) . . . . ?
C12B C13B C14B C10B 177.9(3) . . . . ?
C13B C14B C15B C16B 3.8(4) . . . . ?
C10B C14B C15B C16B -177.1(3) . . . . ?
C14B C15B C16B C11B 0.3(4) . . . . ?
C14B C15B C16B C7B 179.9(3) . . . . ?
O1B C11B C16B C15B 176.5(2) . . . . ?
C12B C11B C16B C15B -5.4(4) . . . . ?
O1B C11B C16B C7B -3.2(4) . . . . ?
C12B C11B C16B C7B 175.0(3) . . . . ?
C13B C14B C10B C18B 113.8(3) . . . . ?
C15B C14B C10B C18B -65.2(4) . . . . ?
C13B C14B C10B C17B -6.3(4) . . . . ?
C15B C14B C10B C17B 174.6(3) . . . . ?
C13B C14B C10B C19B -125.8(3) . . . . ?
C15B C14B C10B C19B 55.2(4) . . . . ?
C11B C12B C1B C26B -93.2(3) . . . . ?
C13B C12B C1B C26B 87.2(3) . . . . ?
O2B C21B C22B C23B -178.1(3) . . . . ?
C26B C21B C22B C23B 1.6(4) . . . . ?
O2B C21B C22B C2B 3.4(4) . . . . ?
C26B C21B C22B C2B -176.9(3) . . . . ?
C21B C22B C23B C24B -0.6(4) . . . . ?
C2B C22B C23B C24B 177.9(3) . . . . ?
C22B C23B C24B C25B -0.5(4) . . . . ?
C22B C23B C24B C20B -176.8(3) . . . . ?
C23B C24B C25B C26B 0.7(4) . . . . ?
C20B C24B C25B C26B 177.0(3) . . . . ?
C24B C25B C26B C21B 0.3(4) . . . . ?
C24B C25B C26B C1B -178.0(3) . . . . ?
O2B C21B C26B C25B 178.3(2) . . . . ?
C22B C21B C26B C25B -1.5(4) . . . . ?
O2B C21B C26B C1B -3.5(4) . . . . ?
C22B C21B C26B C1B 176.8(3) . . . . ?
C12B C1B C26B C25B -91.3(3) . . . . ?
C12B C1B C26B C21B 90.5(3) . . . . ?
C23B C24B C20B C27B -25.8(6) . . . . ?
C25B C24B C20B C27B 158.0(5) . . . . ?
C23B C24B C20B C28B 95.1(4) . . . . ?
C25B C24B C20B C28B -81.1(4) . . . . ?
C23B C24B C20B C29B -144.8(4) . . . . ?
C25B C24B C20B C29B 39.0(4) . . . . ?
C23B C22B C2B C36B -101.8(3) . . . . ?
C21B C22B C2B C36B 76.7(4) . . . . ?
O3B C31B C32B C33B 177.7(2) . . . . ?
C36B C31B C32B C33B 0.7(4) . . . . ?
O3B C31B C32B C3B 2.2(4) . . . . ?
C36B C31B C32B C3B -174.8(3) . . . . ?
C31B C32B C33B C34B -1.6(4) . . . . ?
C3B C32B C33B C34B 174.0(2) . . . . ?
C32B C33B C34B C35B 1.6(4) . . . . ?
C32B C33B C34B C30B -178.3(3) . . . . ?
C33B C34B C35B C36B -0.7(4) . . . . ?
C30B C34B C35B C36B 179.1(3) . . . . ?
O3B C31B C36B C35B -176.9(2) . . . . ?
C32B C31B C36B C35B 0.1(4) . . . . ?
O3B C31B C36B C2B 1.2(4) . . . . ?
C32B C31B C36B C2B 178.2(3) . . . . ?
C34B C35B C36B C31B -0.1(4) . . . . ?
C34B C35B C36B C2B -178.2(3) . . . . ?
C22B C2B C36B C31B -96.9(3) . . . . ?
C22B C2B C36B C35B 81.1(3) . . . . ?
C35B C34B C30B C38B 114.7(3) . . . . ?
C33B C34B C30B C38B -65.5(4) . . . . ?
C35B C34B C30B C37B -5.8(4) . . . . ?
C33B C34B C30B C37B 174.0(3) . . . . ?
C35B C34B C30B C39B -125.1(3) . . . . ?
C33B C34B C30B C39B 54.8(4) . . . . ?
C33B C32B C3B C46B 87.4(4) . . . . ?
C31B C32B C3B C46B -97.2(4) . . . . ?
O4B C41B C42B C43B 178.5(3) . . . . ?
C46B C41B C42B C43B -2.4(4) . . . . ?
O4B C41B C42B C4B 0.6(4) . . . . ?
C46B C41B C42B C4B 179.7(3) . . . . ?
C41B C42B C43B C44B 0.2(5) . . . . ?
C4B C42B C43B C44B 178.1(3) . . . . ?
C42B C43B C44B C45B 1.6(5) . . . . ?
C42B C43B C44B C40B -177.5(3) . . . . ?
C43B C44B C45B C46B -1.4(5) . . . . ?
C40B C44B C45B C46B 177.7(3) . . . . ?
C44B C45B C46B C41B -0.6(5) . . . . ?
C44B C45B C46B C3B -177.6(3) . . . . ?
O4B C41B C46B C45B -178.3(3) . . . . ?
C42B C41B C46B C45B 2.6(4) . . . . ?
O4B C41B C46B C3B -1.4(4) . . . . ?
C42B C41B C46B C3B 179.5(3) . . . . ?
C32B C3B C46B C45B -111.1(4) . . . . ?
C32B C3B C46B C41B 72.0(4) . . . . ?
C43B C44B C40B C48" 139.8(6) . . . . ?
C45B C44B C40B C48" -39.3(7) . . . . ?
C43B C44B C40B C49" -77.8(5) . . . . ?
C45B C44B C40B C49" 103.1(5) . . . . ?
C43B C44B C40B C48B -35.4(8) . . . . ?
C45B C44B C40B C48B 145.5(7) . . . . ?
C43B C44B C40B C49B 78.2(7) . . . . ?
C45B C44B C40B C49B -100.9(7) . . . . ?
C43B C44B C40B C47" 30.6(6) . . . . ?
C45B C44B C40B C47" -148.4(5) . . . . ?
C43B C44B C40B C47B -175.3(6) . . . . ?
C45B C44B C40B C47B 5.6(7) . . . . ?
C43B C42B C4B C56B -91.4(3) . . . . ?
C41B C42B C4B C56B 86.5(4) . . . . ?
O5B C51B C52B C53B 178.1(2) . . . . ?
C56B C51B C52B C53B -2.5(4) . . . . ?
O5B C51B C52B C5B 3.0(4) . . . . ?
C56B C51B C52B C5B -177.6(3) . . . . ?
C51B C52B C53B C54B 1.0(4) . . . . ?
C5B C52B C53B C54B 176.3(3) . . . . ?
C52B C53B C54B C55B 0.4(4) . . . . ?
C52B C53B C54B C50B 178.2(3) . . . . ?
C53B C54B C55B C56B -0.3(4) . . . . ?
C50B C54B C55B C56B -178.2(3) . . . . ?
C54B C55B C56B C51B -1.2(5) . . . . ?
C54B C55B C56B C4B -179.8(3) . . . . ?
O5B C51B C56B C55B -178.0(3) . . . . ?
C52B C51B C56B C55B 2.6(4) . . . . ?
O5B C51B C56B C4B 0.6(4) . . . . ?
C52B C51B C56B C4B -178.8(3) . . . . ?
C42B C4B C56B C55B 84.0(3) . . . . ?
C42B C4B C56B C51B -94.6(4) . . . . ?
C55B C54B C50B C57" -17.5(8) . . . . ?
C53B C54B C50B C57" 164.7(7) . . . . ?
C55B C54B C50B C59B -176.8(4) . . . . ?
C53B C54B C50B C59B 5.4(5) . . . . ?
C55B C54B C50B C58" 118.9(6) . . . . ?
C53B C54B C50B C58" -58.9(7) . . . . ?
C55B C54B C50B C57B -50.2(5) . . . . ?
C53B C54B C50B C57B 132.0(4) . . . . ?
C55B C54B C50B C58B 67.6(4) . . . . ?
C53B C54B C50B C58B -110.2(4) . . . . ?
C55B C54B C50B C59" -135.5(5) . . . . ?
C53B C54B C50B C59" 46.7(6) . . . . ?
C53B C52B C5B C66B 127.1(3) . . . . ?
C51B C52B C5B C66B -57.8(4) . . . . ?
C66B C61B C62B C63B -1.8(4) . . . . ?
O6B C61B C62B C63B 179.6(3) . . . . ?
C66B C61B C62B C6B 176.1(3) . . . . ?
O6B C61B C62B C6B -2.5(4) . . . . ?
C61B C62B C63B C64B 1.7(4) . . . . ?
C6B C62B C63B C64B -176.1(3) . . . . ?
C62B C63B C64B C65B -0.8(4) . . . . ?
C62B C63B C64B C60B -179.4(3) . . . . ?
C63B C64B C65B C66B -0.2(4) . . . . ?
C60B C64B C65B C66B 178.3(3) . . . . ?
O6B C61B C66B C65B 179.5(2) . . . . ?
C62B C61B C66B C65B 0.9(4) . . . . ?
O6B C61B C66B C5B -4.7(4) . . . . ?
C62B C61B C66B C5B 176.7(3) . . . . ?
C64B C65B C66B C61B 0.2(4) . . . . ?
C64B C65B C66B C5B -175.7(3) . . . . ?
C52B C5B C66B C61B 96.7(3) . . . . ?
C52B C5B C66B C65B -87.6(3) . . . . ?
C65B C64B C60B C69B -110.9(3) . . . . ?
C63B C64B C60B C69B 67.6(4) . . . . ?
C65B C64B C60B C67B 10.6(4) . . . . ?
C63B C64B C60B C67B -170.9(3) . . . . ?
C65B C64B C60B C68B 130.3(3) . . . . ?
C63B C64B C60B C68B -51.3(4) . . . . ?
C61B C62B C6B C76B 93.8(3) . . . . ?
C63B C62B C6B C76B -88.4(3) . . . . ?
O7B C71B C72B C73B -178.2(2) . . . . ?
C76B C71B C72B C73B 1.4(4) . . . . ?
O7B C71B C72B C7B 1.8(4) . . . . ?
C76B C71B C72B C7B -178.6(2) . . . . ?
C71B C72B C73B C74B 0.3(4) . . . . ?
C7B C72B C73B C74B -179.7(3) . . . . ?
C72B C73B C74B C75B -1.5(4) . . . . ?
C72B C73B C74B C70B 178.1(3) . . . . ?
C73B C74B C75B C76B 1.1(4) . . . . ?
C70B C74B C75B C76B -178.5(3) . . . . ?
C74B C75B C76B C71B 0.5(4) . . . . ?
C74B C75B C76B C6B 178.5(3) . . . . ?
O7B C71B C76B C75B 177.8(2) . . . . ?
C72B C71B C76B C75B -1.8(4) . . . . ?
O7B C71B C76B C6B -0.2(4) . . . . ?
C72B C71B C76B C6B -179.8(3) . . . . ?
C62B C6B C76B C75B 99.1(3) . . . . ?
C62B C6B C76B C71B -82.9(3) . . . . ?
C75B C74B C70B C77B 1.3(5) . . . . ?
C73B C74B C70B C77B -178.3(3) . . . . ?
C75B C74B C70B C79B -119.9(4) . . . . ?
C73B C74B C70B C79B 60.4(4) . . . . ?
C75B C74B C70B C78B 119.5(4) . . . . ?
C73B C74B C70B C78B -60.2(4) . . . . ?
C15B C16B C7B C72B -88.4(3) . . . . ?
C11B C16B C7B C72B 91.2(3) . . . . ?
C73B C72B C7B C16B 87.1(3) . . . . ?
C71B C72B C7B C16B -92.9(3) . . . . ?
C16 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C12 C13 C14 C17 -177.1(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C17 C14 C15 C16 177.4(4) . . . . ?
C12 C11 C16 C15 -0.5(7) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C26 C21 C22 C23 0.0(9) . . . . ?
C21 C22 C23 C24 1.4(8) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C22 C23 C24 C27 -177.2(5) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
C27 C24 C25 C26 175.3(7) . . . . ?
C24 C25 C26 C21 2.3(12) . . . . ?
C22 C21 C26 C25 -1.8(12) . . . . ?
C36 C31 C32 C33 1.5(9) . . . . ?
C31 C32 C33 C34 2.1(9) . . . . ?
C32 C33 C34 C35 -3.7(8) . . . . ?
C32 C33 C34 C37 179.6(5) . . . . ?
C33 C34 C35 C36 1.8(9) . . . . ?
C37 C34 C35 C36 178.5(6) . . . . ?
C34 C35 C36 C31 1.8(10) . . . . ?
C32 C31 C36 C35 -3.4(10) . . . . ?
C46 C41 C42 C43 -4.7(10) . . . . ?
C41 C42 C43 C44 1.6(9) . . . . ?
C42 C43 C44 C45 1.5(8) . . . . ?
C42 C43 C44 C47 176.6(6) . . . . ?
C43 C44 C45 C46 -1.6(8) . . . . ?
C47 C44 C45 C46 -176.6(6) . . . . ?
C42 C41 C46 C45 4.6(9) . . . . ?
C44 C45 C46 C41 -1.7(9) . . . . ?
C56 C51 C52 C53 0.7(7) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C52 C53 C54 C55 -1.5(5) . . . . ?
C52 C53 C54 C57 178.4(4) . . . . ?
C53 C54 C55 C56 1.3(6) . . . . ?
C57 C54 C55 C56 -178.6(4) . . . . ?
C54 C55 C56 C51 0.0(7) . . . . ?
C52 C51 C56 C55 -1.0(7) . . . . ?
C66 C61 C62 C63 -0.1(7) . . . . ?
C61 C62 C63 C64 -2.2(7) . . . . ?
C62 C63 C64 C65 2.4(9) . . . . ?
C62 C63 C64 C67 -177.0(8) . . . . ?
C63 C64 C65 C66 -0.3(12) . . . . ?
C67 C64 C65 C66 179.1(9) . . . . ?
C62 C61 C66 C65 2.2(10) . . . . ?
C64 C65 C66 C61 -2.1(12) . . . . ?
C76 C71 C72 C73 2.8(12) . . . . ?
C71 C72 C73 C74 -6.9(12) . . . . ?
C72 C73 C74 C75 6.0(11) . . . . ?
C72 C73 C74 C77 -176.0(8) . . . . ?
C73 C74 C75 C76 -0.9(11) . . . . ?
C77 C74 C75 C76 -178.9(8) . . . . ?
C72 C71 C76 C75 2.1(12) . . . . ?
C74 C75 C76 C71 -2.9(12) . . . . ?
C86 C81 C82 C83 4.4(15) . . . . ?
C81 C82 C83 C84 -3.3(14) . . . . ?
C82 C83 C84 C85 1.1(14) . . . . ?
C82 C83 C84 C87 177.0(10) . . . . ?
C83 C84 C85 C86 0.2(14) . . . . ?
C87 C84 C85 C86 -175.8(10) . . . . ?
C82 C81 C86 C85 -3.2(17) . . . . ?
C84 C85 C86 C81 0.8(16) . . . . ?
C96 C91 C92 C93 -2.7(16) . . . . ?
C91 C92 C93 C94 -1.5(14) . . . . ?
C91 C92 C93 C97 178.0(10) . . . . ?
C92 C93 C94 C95 2.9(13) . . . . ?
C97 C93 C94 C95 -176.6(9) . . . . ?
C93 C94 C95 C96 -0.2(13) . . . . ?
C92 C91 C96 C95 5.3(14) . . . . ?
C94 C95 C96 C91 -3.9(13) . . . . ?
